1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one

C25H22ClF3N2O3 — CID 159918024

IUPAC1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)[C@@H](F)[C@H]2C(=O)CCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C25H22ClF3N2O3/c1-14(32)17-11-30(20-8-3-2-6-16(17)20)13-22(34)31-12-19(27)24(29)25(31)21(33)10-9-15-5-4-7-18(26)23(15)28/h2-8,11,19,24-25H,9-10,12-13H2,1H3/t19-,24+,25+/m0/s1
InChIKeyKRZGYKPULWLRQK-QTLGCAHFSA-N
MW490.91 g/mol
LogP4.73
Rot. Bonds7

About 1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one

1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one (PubChem CID 159918024) has the molecular formula C25H22ClF3N2O3 and a molecular weight of 490.91 g/mol. Its IUPAC name is 1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one
PubChem CID159918024
Molecular FormulaC25H22ClF3N2O3
Molecular Weight490.91 g/mol
Exact Mass490.13
IUPAC Name1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)[C@@H](F)[C@H]2C(=O)CCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C25H22ClF3N2O3/c1-14(32)17-11-30(20-8-3-2-6-16(17)20)13-22(34)31-12-19(27)24(29)25(31)21(33)10-9-15-5-4-7-18(26)23(15)28/h2-8,11,19,24-25H,9-10,12-13H2,1H3/t19-,24+,25+/m0/s1
InChIKeyKRZGYKPULWLRQK-QTLGCAHFSA-N
XLogP4.73
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.91
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one 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-[2-[(2S,3S,4S)-3-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 153250154
3-acetyl-1-[2-[(2S,3S,4S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
CID 147441291
1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 148885706
3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid
CID 160966203
(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid
CID 71009430
3-[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid
CID 158535883
3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
CID 160936089
(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
1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide
CID 159467946
(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[1-(3-chlorophenyl)cyclopropyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide
CID 71042473
1-[2-[(3-chloro-2-fluorophenyl)methylamino]pyrrolidin-1-yl]-2-[3-(2-methoxyacetyl)indol-1-yl]ethanone
CID 130322642
(2S,4R)-1-[2-(3-acetyl-5-cyanoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 144911858

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one?
The IUPAC name of 1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one (CID 159918024) is 1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one is CC(=O)c1cn(CC(=O)N2C[C@H](F)[C@@H](F)[C@H]2C(=O)CCc2cccc(Cl)c2F)c2ccccc12.
What is the InChIKey of 1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one?
The InChIKey is KRZGYKPULWLRQK-QTLGCAHFSA-N. The full InChI is InChI=1S/C25H22ClF3N2O3/c1-14(32)17-11-30(20-8-3-2-6-16(17)20)13-22(34)31-12-19(27)24(29)25(31)21(33)10-9-15-5-4-7-18(26)23(15)28/h2-8,11,19,24-25H,9-10,12-13H2,1H3/t19-,24+,25+/m0/s1.
What are the key properties of 1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one?
1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one has a molecular weight of 490.91 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one is sourced from PubChem (CID 159918024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).