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

C22H25N3O3 — CID 142183119

IUPAC(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2)cc1OC
InChIInChI=1S/C22H25N3O3/c1-27-20-8-7-14(11-21(20)28-2)9-10-23-22(26)18-12-16-15-5-3-4-6-17(15)25-19(16)13-24-18/h3-8,11,18,24-25H,9-10,12-13H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeyPPBKDANGMPIUNU-SFHVURJKSA-N
MW379.46 g/mol
LogP2.56
Rot. Bonds6

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

(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 142183119) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID142183119
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2)cc1OC
InChIInChI=1S/C22H25N3O3/c1-27-20-8-7-14(11-21(20)28-2)9-10-23-22(26)18-12-16-15-5-3-4-6-17(15)25-19(16)13-24-18/h3-8,11,18,24-25H,9-10,12-13H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeyPPBKDANGMPIUNU-SFHVURJKSA-N
XLogP2.56
TPSA75.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzodioxole;(3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 142183175
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
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52994114
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42507311
3-(3,4-dimethoxyphenyl)-N-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanamide
CID 84582066
3,4-dimethoxy-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide
CID 84580618
(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
(2R,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 28943713
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 119103707
N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119263802

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (CID 142183119) is (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is COc1ccc(CCNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2)cc1OC.
What is the InChIKey of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is PPBKDANGMPIUNU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-27-20-8-7-14(11-21(20)28-2)9-10-23-22(26)18-12-16-15-5-3-4-6-17(15)25-19(16)13-24-18/h3-8,11,18,24-25H,9-10,12-13H2,1-2H3,(H,23,26)/t18-/m0/s1.
What are the key properties of (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 142183119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).