(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylbutanoic acid

C14H15BrN2O3 — CID 100635841

IUPAC(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1[nH]c2ccccc2c1Br)C(=O)O
InChIInChI=1S/C14H15BrN2O3/c1-7(2)11(14(19)20)17-13(18)12-10(15)8-5-3-4-6-9(8)16-12/h3-7,11,16H,1-2H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyHOKAAMBWRCKXLX-NSHDSACASA-N
MW339.19 g/mol
LogP2.77
Rot. Bonds4

About (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 100635841) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID100635841
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1[nH]c2ccccc2c1Br)C(=O)O
InChIInChI=1S/C14H15BrN2O3/c1-7(2)11(14(19)20)17-13(18)12-10(15)8-5-3-4-6-9(8)16-12/h3-7,11,16H,1-2H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyHOKAAMBWRCKXLX-NSHDSACASA-N
XLogP2.77
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid
CID 119194043
2-[(3-bromo-1H-indole-2-carbonyl)amino]propanediamide
CID 47323201
methyl (3R)-3-[(3-bromo-1H-indole-2-carbonyl)amino]butanoate
CID 95933777
N-[1-(1-benzofuran-2-yl)ethyl]-3-bromo-1H-indole-2-carboxamide
CID 55728962
N-(4-acetamidophenyl)-3-bromo-1H-indole-2-carboxamide
CID 47037294
3-bromo-N-(4-bromophenyl)-1H-indole-2-carboxamide
CID 47212938
3-bromo-1H-indole-2-carboxylate
CID 2325687
N-[2-(benzylamino)-2-oxoethyl]-3-bromo-1H-indole-2-carboxamide
CID 55818483
2-[(3-bromo-1H-indole-2-carbonyl)-cyclopropylamino]propanoic acid
CID 119202809
3-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-indole-2-carboxamide
CID 55729787
(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 51427958
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 107981488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylbutanoic acid (CID 100635841) is (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1[nH]c2ccccc2c1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is HOKAAMBWRCKXLX-NSHDSACASA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-7(2)11(14(19)20)17-13(18)12-10(15)8-5-3-4-6-9(8)16-12/h3-7,11,16H,1-2H3,(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 339.19 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 100635841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).