4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid

C19H16BrClN2O3 — CID 155558291

IUPAC4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cc2cc(Cl)c(Br)cc2n1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H16BrClN2O3/c1-10(11-3-5-12(6-4-11)19(25)26)22-18(24)17-8-13-7-15(21)14(20)9-16(13)23(17)2/h3-10H,1-2H3,(H,22,24)(H,25,26)/t10-/m1/s1
InChIKeyVCHPQMGCXTVWMG-SNVBAGLBSA-N
MW435.71 g/mol
LogP4.78
Rot. Bonds4

About 4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid

4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid (PubChem CID 155558291) has the molecular formula C19H16BrClN2O3 and a molecular weight of 435.71 g/mol. Its IUPAC name is 4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
PubChem CID155558291
Molecular FormulaC19H16BrClN2O3
Molecular Weight435.71 g/mol
Exact Mass434.00
IUPAC Name4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cc2cc(Cl)c(Br)cc2n1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H16BrClN2O3/c1-10(11-3-5-12(6-4-11)19(25)26)22-18(24)17-8-13-7-15(21)14(20)9-16(13)23(17)2/h3-10H,1-2H3,(H,22,24)(H,25,26)/t10-/m1/s1
InChIKeyVCHPQMGCXTVWMG-SNVBAGLBSA-N
XLogP4.78
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.71
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid with MolForge

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Related Compounds

3-bromo-4-chloro-N-[(1R)-1-phenylethyl]benzamide
CID 59803164
6-chloro-N-[(1S)-1-[4-(cyanomethyl)phenyl]ethyl]-1-methylindole-2-carboxamide
CID 177140014
2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid
CID 178002808
N-[1-(4-aminophenyl)ethyl]-3-bromo-4-chlorobenzamide
CID 107990822
4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid
CID 171812477
N-[1-(6-aminosulfanyl-5-chloro-3-pyridinyl)ethyl]-6-chloro-1-methylindole-2-carboxamide;ethane
CID 177140289
6-chloro-1-methyl-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]indole-2-carboxamide
CID 177140331
4-bromo-N-[1-(4-chlorophenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 60698295
1,6-dimethyl-N-[1-[4-(methylsulfamoyl)phenyl]ethyl]indole-2-carboxamide
CID 177140188
4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide
CID 60698414
4-methyl-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 20877133
6-chloro-N-[1-(3-cyano-4-sulfinamoylphenyl)ethyl]-1-methylindole-2-carboxamide
CID 177139968

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid (CID 155558291) is 4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid is C[C@@H](NC(=O)c1cc2cc(Cl)c(Br)cc2n1C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is VCHPQMGCXTVWMG-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H16BrClN2O3/c1-10(11-3-5-12(6-4-11)19(25)26)22-18(24)17-8-13-7-15(21)14(20)9-16(13)23(17)2/h3-10H,1-2H3,(H,22,24)(H,25,26)/t10-/m1/s1.
What are the key properties of 4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid?
4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 435.71 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 155558291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).