(2S)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid

C15H17BrN2O3 — CID 154742327

IUPAC(2S)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C15H17BrN2O3/c1-8(2)5-13(15(20)21)18-14(19)11-7-17-12-4-3-9(16)6-10(11)12/h3-4,6-8,13,17H,5H2,1-2H3,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyXYXNALDKINGVGT-ZDUSSCGKSA-N
MW353.22 g/mol
LogP3.16
Rot. Bonds5

About (2S)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid

(2S)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 154742327) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid
PubChem CID154742327
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name(2S)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C15H17BrN2O3/c1-8(2)5-13(15(20)21)18-14(19)11-7-17-12-4-3-9(16)6-10(11)12/h3-4,6-8,13,17H,5H2,1-2H3,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyXYXNALDKINGVGT-ZDUSSCGKSA-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

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Related Compounds

(2R)-2-[(2,5-dibromobenzoyl)amino]-4-methylpentanoic acid
CID 104916277
5-bromo-N-methyl-1H-indole-3-carboxamide
CID 142746507
5-bromo-1H-indole-3-carbohydrazide
CID 156904296
2-[(4-bromo-2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 115368583
3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid
CID 119257952
3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 119257947
(2S)-4-methyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylamino)pentanoic acid
CID 119360770
2-[(6-bromo-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid
CID 119188263
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126
1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
CID 69439956
2-[(5,6-dibromo-1H-indole-3-carbonyl)amino]pentanoic acid
CID 43630529
1-(5-bromo-1H-indol-3-yl)-2-(ethylamino)propan-1-one
CID 162765701

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid (CID 154742327) is (2S)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1c[nH]c2ccc(Br)cc12)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is XYXNALDKINGVGT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-8(2)5-13(15(20)21)18-14(19)11-7-17-12-4-3-9(16)6-10(11)12/h3-4,6-8,13,17H,5H2,1-2H3,(H,18,19)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(5-bromo-1H-indole-3-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 (2S)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 154742327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).