2-[(5,6-dibromo-1H-indole-3-carbonyl)amino]pentanoic acid

C14H14Br2N2O3 — CID 43630529

IUPAC2-[(5,6-dibromo-1H-indole-3-carbonyl)amino]pentanoic acid
SMILESCCCC(NC(=O)c1c[nH]c2cc(Br)c(Br)cc12)C(=O)O
InChIInChI=1S/C14H14Br2N2O3/c1-2-3-11(14(20)21)18-13(19)8-6-17-12-5-10(16)9(15)4-7(8)12/h4-6,11,17H,2-3H2,1H3,(H,18,19)(H,20,21)
InChIKeyPNEYDZLWJWXPLY-UHFFFAOYSA-N
MW418.09 g/mol
LogP3.68
Rot. Bonds5

About 2-[(5,6-dibromo-1H-indole-3-carbonyl)amino]pentanoic acid

2-[(5,6-dibromo-1H-indole-3-carbonyl)amino]pentanoic acid (PubChem CID 43630529) has the molecular formula C14H14Br2N2O3 and a molecular weight of 418.09 g/mol. Its IUPAC name is 2-[(5,6-dibromo-1H-indole-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-[(5,6-dibromo-1H-indole-3-carbonyl)amino]pentanoic acid
PubChem CID43630529
Molecular FormulaC14H14Br2N2O3
Molecular Weight418.09 g/mol
Exact Mass415.94
IUPAC Name2-[(5,6-dibromo-1H-indole-3-carbonyl)amino]pentanoic acid
SMILESCCCC(NC(=O)c1c[nH]c2cc(Br)c(Br)cc12)C(=O)O
InChIInChI=1S/C14H14Br2N2O3/c1-2-3-11(14(20)21)18-13(19)8-6-17-12-5-10(16)9(15)4-7(8)12/h4-6,11,17H,2-3H2,1H3,(H,18,19)(H,20,21)
InChIKeyPNEYDZLWJWXPLY-UHFFFAOYSA-N
XLogP3.68
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.09
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5,6-dibromo-N-(1-hydroxy-4-methylpentan-3-yl)-1H-indole-3-carboxamide
CID 103852404
5,6-dibromo-N-(1-hydroxy-3-methylbutan-2-yl)-1H-indole-3-carboxamide
CID 79252342
2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 43630226
(2S)-2-[(5-bromo-1H-indole-3-carbonyl)amino]-4-methylpentanoic acid
CID 154742327
(2R)-2-[(2-bromo-5-chlorobenzoyl)amino]pentanoic acid
CID 99851723
2-[(2-bromo-4-fluorobenzoyl)amino]pentanoic acid
CID 43630288
3-[(5,6-dibromo-1H-indole-3-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 115427247
(2R)-2-[(5-bromo-2-hydroxybenzoyl)amino]pentanoic acid
CID 107729511
5,6-dibromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-1H-indole-3-carboxamide
CID 106180224
(2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid
CID 107564729
2-(1H-imidazole-2-carbonylamino)pentanoic acid
CID 167781868
(2S)-2-[(4-methyl-6-oxo-1H-pyridine-3-carbonyl)amino]hexanoic acid
CID 120615362

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dibromo-1H-indole-3-carbonyl)amino]pentanoic acid?
The IUPAC name of 2-[(5,6-dibromo-1H-indole-3-carbonyl)amino]pentanoic acid (CID 43630529) is 2-[(5,6-dibromo-1H-indole-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 2-[(5,6-dibromo-1H-indole-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for 2-[(5,6-dibromo-1H-indole-3-carbonyl)amino]pentanoic acid is CCCC(NC(=O)c1c[nH]c2cc(Br)c(Br)cc12)C(=O)O.
What is the InChIKey of 2-[(5,6-dibromo-1H-indole-3-carbonyl)amino]pentanoic acid?
The InChIKey is PNEYDZLWJWXPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N2O3/c1-2-3-11(14(20)21)18-13(19)8-6-17-12-5-10(16)9(15)4-7(8)12/h4-6,11,17H,2-3H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(5,6-dibromo-1H-indole-3-carbonyl)amino]pentanoic acid?
2-[(5,6-dibromo-1H-indole-3-carbonyl)amino]pentanoic acid has a molecular weight of 418.09 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dibromo-1H-indole-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 43630529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).