2-[(6-bromo-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid

C15H17BrN2O3 — CID 119188263

IUPAC2-[(6-bromo-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1cc2ccc(Br)cc2[nH]1)C(=O)O
InChIInChI=1S/C15H17BrN2O3/c1-8(2)5-13(15(20)21)18-14(19)12-6-9-3-4-10(16)7-11(9)17-12/h3-4,6-8,13,17H,5H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyMKFPCZMFIORCBK-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.16
Rot. Bonds5

About 2-[(6-bromo-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid

2-[(6-bromo-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 119188263) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 2-[(6-bromo-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(6-bromo-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid
PubChem CID119188263
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name2-[(6-bromo-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1cc2ccc(Br)cc2[nH]1)C(=O)O
InChIInChI=1S/C15H17BrN2O3/c1-8(2)5-13(15(20)21)18-14(19)12-6-9-3-4-10(16)7-11(9)17-12/h3-4,6-8,13,17H,5H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyMKFPCZMFIORCBK-UHFFFAOYSA-N
XLogP3.16
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-[(6-bromo-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2R)-2-[(2,5-dibromobenzoyl)amino]-4-methylpentanoic acid
CID 104916277
6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 163283339
(2S)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid
CID 154742327
(2R)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 28740856
2-(6-bromo-1H-indol-2-yl)propanoic acid
CID 115004482
2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 115368583
2-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid
CID 119188123
(2R)-4-hydroxy-2-(1H-indole-2-carbonylamino)butanoic acid
CID 107823080
6-bromo-N-[2-(propan-2-ylcarbamoylamino)phenyl]-1H-indole-2-carboxamide
CID 60555509
2-[(6-tert-butyl-1H-indole-2-carbonyl)amino]-4-methoxybutanoic acid
CID 120702552
6-bromo-N-(3-hydroxypropyl)-1H-indole-2-carboxamide
CID 78854248
(2S)-2-[[2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695269

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(6-bromo-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid (CID 119188263) is 2-[(6-bromo-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(6-bromo-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(6-bromo-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)c1cc2ccc(Br)cc2[nH]1)C(=O)O.
What is the InChIKey of 2-[(6-bromo-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is MKFPCZMFIORCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-8(2)5-13(15(20)21)18-14(19)12-6-9-3-4-10(16)7-11(9)17-12/h3-4,6-8,13,17H,5H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(6-bromo-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid?
2-[(6-bromo-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 353.22 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119188263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).