2-[[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidin-3-yl]amino]acetic acid

C31H32ClF2N5O6 — CID 123381728

IUPAC2-[[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidin-3-yl]amino]acetic acid
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)N3CCC(NCC(=O)O)C3)ccc12
InChIInChI=1S/C31H32ClF2N5O6/c1-17(40)23-15-38(25-9-18(5-6-22(23)25)31(45)37-8-7-21(14-37)35-12-28(42)43)16-27(41)39-13-20(33)10-26(39)30(44)36-11-19-3-2-4-24(32)29(19)34/h2-6,9,15,20-21,26,35H,7-8,10-14,16H2,1H3,(H,36,44)(H,42,43)
InChIKeyLOKNQFISWYFSJV-UHFFFAOYSA-N
MW644.08 g/mol
LogP2.78
Rot. Bonds10

About 2-[[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidin-3-yl]amino]acetic acid

2-[[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidin-3-yl]amino]acetic acid (PubChem CID 123381728) has the molecular formula C31H32ClF2N5O6 and a molecular weight of 644.08 g/mol. Its IUPAC name is 2-[[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidin-3-yl]amino]acetic acid
PubChem CID123381728
Molecular FormulaC31H32ClF2N5O6
Molecular Weight644.08 g/mol
Exact Mass643.20
IUPAC Name2-[[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidin-3-yl]amino]acetic acid
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)N3CCC(NCC(=O)O)C3)ccc12
InChIInChI=1S/C31H32ClF2N5O6/c1-17(40)23-15-38(25-9-18(5-6-22(23)25)31(45)37-8-7-21(14-37)35-12-28(42)43)16-27(41)39-13-20(33)10-26(39)30(44)36-11-19-3-2-4-24(32)29(19)34/h2-6,9,15,20-21,26,35H,7-8,10-14,16H2,1H3,(H,36,44)(H,42,43)
InChIKeyLOKNQFISWYFSJV-UHFFFAOYSA-N
XLogP2.78
TPSA141.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.08
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidin-3-yl]amino]acetic acid with MolForge

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Related Compounds

(E)-3-[4-[[(3S)-3-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
CID 71459344
Piperazine, 1-(3-chloro-2-fluorobenzoyl)-4-[2-(1H-indol-3-yl)-1,2-dioxoethyl]-
CID 506199
(2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carboxamide
CID 57519909
(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-5-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 57520001
(2S,4R)-1-[2-(3-acetylpyrrolo[3,2-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-4-methylpyrrolidine-2-carboxamide
CID 57520002
(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[[3-chloro-2-fluoro-5-(2H-tetrazol-5-yl)phenyl]methyl]-4-fluoropyrrolidine-2-carboxamide
CID 57520005
(2R,3S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-amino-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-2-carboxamide
CID 68283037
(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3,4-difluoropyrrolidine-2-carboxamide
CID 68283124
6-chloro-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 68283324
Methyl 3-acetyl-1-(2-((2S,4R)-2-((3-chloro-2-fluorobenzyl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indole-6-carboxylate
CID 68283356
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2-methoxyacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 68283523
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2-hydroxyacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 68283541

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidin-3-yl]amino]acetic acid?
The IUPAC name of 2-[[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidin-3-yl]amino]acetic acid (CID 123381728) is 2-[[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidin-3-yl]amino]acetic acid is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)N3CCC(NCC(=O)O)C3)ccc12.
What is the InChIKey of 2-[[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidin-3-yl]amino]acetic acid?
The InChIKey is LOKNQFISWYFSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF2N5O6/c1-17(40)23-15-38(25-9-18(5-6-22(23)25)31(45)37-8-7-21(14-37)35-12-28(42)43)16-27(41)39-13-20(33)10-26(39)30(44)36-11-19-3-2-4-24(32)29(19)34/h2-6,9,15,20-21,26,35H,7-8,10-14,16H2,1H3,(H,36,44)(H,42,43).
What are the key properties of 2-[[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidin-3-yl]amino]acetic acid?
2-[[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidin-3-yl]amino]acetic acid has a molecular weight of 644.08 g/mol, XLogP of 2.78, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carbonyl]pyrrolidin-3-yl]amino]acetic acid is sourced from PubChem (CID 123381728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).