(2S,3aS,7aS)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C28H29ClFN3O4 — CID 118323480

IUPAC(2S,3aS,7aS)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3CCCC[C@@H]32)c2cc(O)ccc12
InChIInChI=1S/C28H29ClFN3O4/c1-16(34)21-14-32(24-12-19(35)9-10-20(21)24)15-26(36)33-23-8-3-2-5-17(23)11-25(33)28(37)31-13-18-6-4-7-22(29)27(18)30/h4,6-7,9-10,12,14,17,23,25,35H,2-3,5,8,11,13,15H2,1H3,(H,31,37)/t17-,23-,25-/m0/s1
InChIKeyWYENBCBKFOINBZ-XPEQFSOGSA-N
MW526.01 g/mol
LogP4.82
Rot. Bonds6

About (2S,3aS,7aS)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aS)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 118323480) has the molecular formula C28H29ClFN3O4 and a molecular weight of 526.01 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID118323480
Molecular FormulaC28H29ClFN3O4
Molecular Weight526.01 g/mol
Exact Mass525.18
IUPAC Name(2S,3aS,7aS)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3CCCC[C@@H]32)c2cc(O)ccc12
InChIInChI=1S/C28H29ClFN3O4/c1-16(34)21-14-32(24-12-19(35)9-10-20(21)24)15-26(36)33-23-8-3-2-5-17(23)11-25(33)28(37)31-13-18-6-4-7-22(29)27(18)30/h4,6-7,9-10,12,14,17,23,25,35H,2-3,5,8,11,13,15H2,1H3,(H,31,37)/t17-,23-,25-/m0/s1
InChIKeyWYENBCBKFOINBZ-XPEQFSOGSA-N
XLogP4.82
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.01
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,7aS)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-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

(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide
CID 163614805
(2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide
CID 129106639
2-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 123904147
[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl] hydrogen carbonate
CID 130301657
(2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 130322522
(2S,3aR,6aR)-1-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(2-fluoro-3-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
CID 144912491
2-[2-[3-acetyl-5-(N,N-dimethylcarbamimidoyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 77462871
3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
CID 71009647
1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-6-hydroxyindazole-3-carboxamide
CID 137117792
[1-[2-[(3S,3aS,6aR)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-3-acetylindol-6-yl]phosphonic acid
CID 118330247
(1R,3S,5S,6R)-2-[2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 130322555
(2S,4R)-1-[2-[3-acetyl-6-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118332587

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 118323480) is (2S,3aS,7aS)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CC(=O)c1cn(CC(=O)N2[C@H](C(=O)NCc3cccc(Cl)c3F)C[C@@H]3CCCC[C@@H]32)c2cc(O)ccc12.
What is the InChIKey of (2S,3aS,7aS)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is WYENBCBKFOINBZ-XPEQFSOGSA-N. The full InChI is InChI=1S/C28H29ClFN3O4/c1-16(34)21-14-32(24-12-19(35)9-10-20(21)24)15-26(36)33-23-8-3-2-5-17(23)11-25(33)28(37)31-13-18-6-4-7-22(29)27(18)30/h4,6-7,9-10,12,14,17,23,25,35H,2-3,5,8,11,13,15H2,1H3,(H,31,37)/t17-,23-,25-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aS)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 526.01 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 118323480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).