3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid

C22H20BrN5O5 — CID 130322715

IUPAC3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESNC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cc(Br)cc(C(=O)O)c2)c2ccccc21
InChIInChI=1S/C22H20BrN5O5/c23-13-8-12(20(30)31)9-14(10-13)25-19(29)18-6-3-7-27(18)22(33)26-16-11-28(21(24)32)17-5-2-1-4-15(16)17/h1-2,4-5,8-11,18H,3,6-7H2,(H2,24,32)(H,25,29)(H,26,33)(H,30,31)/t18-/m0/s1
InChIKeyYQUKXLOMTHTVNE-SFHVURJKSA-N
MW514.34 g/mol
LogP3.66
Rot. Bonds4

About 3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid

3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 130322715) has the molecular formula C22H20BrN5O5 and a molecular weight of 514.34 g/mol. Its IUPAC name is 3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID130322715
Molecular FormulaC22H20BrN5O5
Molecular Weight514.34 g/mol
Exact Mass513.06
IUPAC Name3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESNC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cc(Br)cc(C(=O)O)c2)c2ccccc21
InChIInChI=1S/C22H20BrN5O5/c23-13-8-12(20(30)31)9-14(10-13)25-19(29)18-6-3-7-27(18)22(33)26-16-11-28(21(24)32)17-5-2-1-4-15(16)17/h1-2,4-5,8-11,18H,3,6-7H2,(H2,24,32)(H,25,29)(H,26,33)(H,30,31)/t18-/m0/s1
InChIKeyYQUKXLOMTHTVNE-SFHVURJKSA-N
XLogP3.66
TPSA146.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.34
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid 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-N-(1-carbamoylindol-3-yl)-2-N-(4-methyl-2-oxooxolan-3-yl)pyrrolidine-1,2-dicarboxamide
CID 123971652
(2S,3R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 130301641
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(diethylamino)-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 130322399
(1R,3S,5R)-3-N-(5-bromo-3-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71009561
(2S)-2-N-benzhydryl-1-N-(1-methylindol-3-yl)pyrrolidine-1,2-dicarboxamide
CID 122164804
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 130322319
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 130322318
methyl 3-bromo-5-[2-[(2S)-3-[(1-carbamoylindol-3-yl)carbamoyl]-1,3-thiazolidin-2-yl]-2-oxoethyl]benzoate
CID 161087243
1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61191507
2-N-tert-butyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3230177
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide
CID 71042438
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide
CID 71009427

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid (CID 130322715) is 3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid is NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cc(Br)cc(C(=O)O)c2)c2ccccc21.
What is the InChIKey of 3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid?
The InChIKey is YQUKXLOMTHTVNE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20BrN5O5/c23-13-8-12(20(30)31)9-14(10-13)25-19(29)18-6-3-7-27(18)22(33)26-16-11-28(21(24)32)17-5-2-1-4-15(16)17/h1-2,4-5,8-11,18H,3,6-7H2,(H2,24,32)(H,25,29)(H,26,33)(H,30,31)/t18-/m0/s1.
What are the key properties of 3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid?
3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 514.34 g/mol, XLogP of 3.66, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[(2S)-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 130322715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).