methyl (1R,3S)-1-(2H-1,3-benzodioxol-5-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

methyl (1R,3S)-1-(2H-1,3-benzodioxol-5-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

CAS: 171596-44-4

Formula: C20H18N2O4

SMILES: COC(=O)[C@@H]1CC2=C(NC3=CC=CC=C23)[C@H](N1)C1=CC2=C(OCO2)C=C1

IUPAC: methyl (1R,3S)-1-(2H-1,3-benzodioxol-5-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

InChI: InChI=1S/C20H18N2O4/c1-24-20(23)15-9-13-12-4-2-3-5-14(12)21-19(13)18(22-15)11-6-7-16-17(8-11)26-10-25-16/h2-8,15,18,21-22H,9-10H2,1H3/t15-,18-/m1/s1

Composition: C (68.56%), H (5.18%), N (8.00%), O (18.27%)

Molar Mass: 350.374

Atom Count: 44

Heavy Atom Count: 26

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	2
Exact Mass	350.126657068
Formal Charge	0
FSP3	0.25
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
InChIKey	LIPVUDSNGRJSQE-MAUKXSAKSA-N
Lipinski's Rule of Five	1
Molar Refractivity	94.23
Topological Polar Surface Area	72.58
Polarizability	38.35
Ring Count	5
Rotatable Bond Count	3

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