2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

C25H29N3O2 — CID 34775563

IUPAC2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCCOc1ccc([C@@H]2CCCN2CC(=O)N2CCc3[nH]c4ccccc4c3C2)cc1
InChIInChI=1S/C25H29N3O2/c1-2-30-19-11-9-18(10-12-19)24-8-5-14-27(24)17-25(29)28-15-13-23-21(16-28)20-6-3-4-7-22(20)26-23/h3-4,6-7,9-12,24,26H,2,5,8,13-17H2,1H3/t24-/m0/s1
InChIKeyWJUDWWRKRSPXNH-DEOSSOPVSA-N
MW403.53 g/mol
LogP4.29
Rot. Bonds5

About 2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 34775563) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
PubChem CID34775563
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCCOc1ccc([C@@H]2CCCN2CC(=O)N2CCc3[nH]c4ccccc4c3C2)cc1
InChIInChI=1S/C25H29N3O2/c1-2-30-19-11-9-18(10-12-19)24-8-5-14-27(24)17-25(29)28-15-13-23-21(16-28)20-6-3-4-7-22(20)26-23/h3-4,6-7,9-12,24,26H,2,5,8,13-17H2,1H3/t24-/m0/s1
InChIKeyWJUDWWRKRSPXNH-DEOSSOPVSA-N
XLogP4.29
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone 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

2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidine-4-carboxamide
CID 933647
ethyl 1-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 47010681
N-(2-methoxy-5-methylphenyl)-1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 86969535
1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one
CID 36804449
1-(2,6-dimethylpiperidin-1-yl)-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 47014126
2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 41293810
N-cyclopentyl-2-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]propanamide
CID 86889631
3-ethyl-1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]quinazoline-2,4-dione
CID 42330544
6-methyl-3-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 46691187
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
(E)-3-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one
CID 41268548

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (CID 34775563) is 2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is CCOc1ccc([C@@H]2CCCN2CC(=O)N2CCc3[nH]c4ccccc4c3C2)cc1.
What is the InChIKey of 2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is WJUDWWRKRSPXNH-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-2-30-19-11-9-18(10-12-19)24-8-5-14-27(24)17-25(29)28-15-13-23-21(16-28)20-6-3-4-7-22(20)26-23/h3-4,6-7,9-12,24,26H,2,5,8,13-17H2,1H3/t24-/m0/s1.
What are the key properties of 2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 403.53 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 34775563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).