1,3-benzodioxole;(3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

C28H29N3O5 — CID 142183175

IUPAC1,3-benzodioxole;(3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2)cc1OC.c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O3.C7H6O2/c1-26-19-8-7-13(9-20(19)27-2)11-23-21(25)17-10-15-14-5-3-4-6-16(14)24-18(15)12-22-17;1-2-4-7-6(3-1)8-5-9-7/h3-9,17,22,24H,10-12H2,1-2H3,(H,23,25);1-4H,5H2/t17-;/m0./s1
InChIKeyRZCXBRQTLOHQBJ-LMOVPXPDSA-N
MW487.56 g/mol
LogP3.93
Rot. Bonds5

About 1,3-benzodioxole;(3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

1,3-benzodioxole;(3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 142183175) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 1,3-benzodioxole;(3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name1,3-benzodioxole;(3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID142183175
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name1,3-benzodioxole;(3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2)cc1OC.c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O3.C7H6O2/c1-26-19-8-7-13(9-20(19)27-2)11-23-21(25)17-10-15-14-5-3-4-6-16(14)24-18(15)12-22-17;1-2-4-7-6(3-1)8-5-9-7/h3-9,17,22,24H,10-12H2,1-2H3,(H,23,25);1-4H,5H2/t17-;/m0./s1
InChIKeyRZCXBRQTLOHQBJ-LMOVPXPDSA-N
XLogP3.93
TPSA93.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 142183119
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52994114
N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 13129434
methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride
CID 156599856
methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride
CID 71676818
N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203962
N-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119263557
(2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanediamide
CID 67917373
(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 15573652
4-bromo-2-fluoro-1-methoxybenzene;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 145074632
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;(3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 1,3-benzodioxole;(3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (CID 142183175) is 1,3-benzodioxole;(3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for 1,3-benzodioxole;(3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 1,3-benzodioxole;(3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is COc1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2)cc1OC.c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole;(3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is RZCXBRQTLOHQBJ-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H23N3O3.C7H6O2/c1-26-19-8-7-13(9-20(19)27-2)11-23-21(25)17-10-15-14-5-3-4-6-16(14)24-18(15)12-22-17;1-2-4-7-6(3-1)8-5-9-7/h3-9,17,22,24H,10-12H2,1-2H3,(H,23,25);1-4H,5H2/t17-;/m0./s1.
What are the key properties of 1,3-benzodioxole;(3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
1,3-benzodioxole;(3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;(3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 142183175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).