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N'-{[(5-methoxy-1H-indol-3-yl)methyl]imino}-N-pentylguanidine; butenedioic acid

N'-{[(5-methoxy-1H-indol-3-yl)methyl]imino}-N-pentylguanidine; butenedioic acid

CAS: 189188-57-6

Formula: C20H27N5O5

SMILES: OC(=O)C=CC(O)=O.CCCCCNC(=N)N=NCC1=CNC2=CC=C(OC)C=C12

IUPAC: N'-{[(5-methoxy-1H-indol-3-yl)methyl]imino}-N-pentylguanidine; but-2-enedioic acid

InChI: InChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-10,19H,3-5,8,11H2,1-2H3,(H2,17,18);1-2H,(H,5,6)(H,7,8)

Composition: C (57.54%), H (6.52%), N (16.78%), O (19.16%)

Molar Mass: 417.466

Atom Count: 57

Heavy Atom Count: 30

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 417.201218989
Formal Charge 0
FSP3 0.35
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 3
InChIKey XDTYDANDEYJSTK-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 98.14
Topological Polar Surface Area 85.62
Polarizability 34.5
Ring Count 2
Rotatable Bond Count 9

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