methyl 3-(cyanomethyl)-1H-indole-5-carboxylate

methyl 3-(cyanomethyl)-1H-indole-5-carboxylate

CAS: 113438-59-8

Formula: C12H10N2O2

SMILES: COC(=O)C1=CC=C2NC=C(CC#N)C2=C1

IUPAC: methyl 3-(cyanomethyl)-1H-indole-5-carboxylate

InChI: InChI=1S/C12H10N2O2/c1-16-12(15)8-2-3-11-10(6-8)9(4-5-13)7-14-11/h2-3,6-7,14H,4H2,1H3

Composition: C (67.28%), H (4.71%), N (13.08%), O (14.94%)

Molar Mass: 214.224

Atom Count: 26

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	214.07422757
Formal Charge	0
FSP3	0.17
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	VLFBRVZBFMLNAS-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	59.46
Topological Polar Surface Area	65.88
Polarizability	23.47
Ring Count	2
Rotatable Bond Count	3

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