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

C14H14Br2N2O3 — CID 115427247

IUPAC3-[(5,6-dibromo-1H-indole-3-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1c[nH]c2cc(Br)c(Br)cc12)C(=O)O
InChIInChI=1S/C14H14Br2N2O3/c1-14(2,13(20)21)6-18-12(19)8-5-17-11-4-10(16)9(15)3-7(8)11/h3-5,17H,6H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVAASDYFVSKEKPT-UHFFFAOYSA-N
MW418.09 g/mol
LogP3.53
Rot. Bonds4

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

3-[(5,6-dibromo-1H-indole-3-carbonyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 115427247) has the molecular formula C14H14Br2N2O3 and a molecular weight of 418.09 g/mol. Its IUPAC name is 3-[(5,6-dibromo-1H-indole-3-carbonyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(5,6-dibromo-1H-indole-3-carbonyl)amino]-2,2-dimethylpropanoic acid
PubChem CID115427247
Molecular FormulaC14H14Br2N2O3
Molecular Weight418.09 g/mol
Exact Mass415.94
IUPAC Name3-[(5,6-dibromo-1H-indole-3-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1c[nH]c2cc(Br)c(Br)cc12)C(=O)O
InChIInChI=1S/C14H14Br2N2O3/c1-14(2,13(20)21)6-18-12(19)8-5-17-11-4-10(16)9(15)3-7(8)11/h3-5,17H,6H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVAASDYFVSKEKPT-UHFFFAOYSA-N
XLogP3.53
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.09
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5,6-dibromo-N-tert-butyl-1H-indole-3-carboxamide
CID 60676008
5,6-dibromo-N-(2-methylprop-2-enyl)-1H-indole-3-carboxamide
CID 114618935
5,6-dibromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-1H-indole-3-carboxamide
CID 106180224
2-[(5,6-dibromo-1H-indole-3-carbonyl)amino]pentanoic acid
CID 43630529
5,6-dibromo-N-(1-hydroxy-3-methylbutan-2-yl)-1H-indole-3-carboxamide
CID 79252342
5,6-dibromo-N-[2-(4-methoxyphenoxy)ethyl]-1H-indole-3-carboxamide
CID 134049859
5,6-dibromo-N-(1-hydroxy-4-methylpentan-3-yl)-1H-indole-3-carboxamide
CID 103852404
5,6-dibromo-N-[3-(dimethylcarbamoyl)phenyl]-1H-indole-3-carboxamide
CID 134046254
2,2-dimethyl-3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]propanoic acid
CID 81367172
6-bromo-5-iodo-1H-indole-3-carboxylic acid
CID 126970262
N-(2-methyl-2-methylsulfanylpropyl)-1H-indole-3-carboxamide
CID 115665104
3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 115427108

Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dibromo-1H-indole-3-carbonyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(5,6-dibromo-1H-indole-3-carbonyl)amino]-2,2-dimethylpropanoic acid (CID 115427247) is 3-[(5,6-dibromo-1H-indole-3-carbonyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(5,6-dibromo-1H-indole-3-carbonyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(5,6-dibromo-1H-indole-3-carbonyl)amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)c1c[nH]c2cc(Br)c(Br)cc12)C(=O)O.
What is the InChIKey of 3-[(5,6-dibromo-1H-indole-3-carbonyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is VAASDYFVSKEKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N2O3/c1-14(2,13(20)21)6-18-12(19)8-5-17-11-4-10(16)9(15)3-7(8)11/h3-5,17H,6H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(5,6-dibromo-1H-indole-3-carbonyl)amino]-2,2-dimethylpropanoic acid?
3-[(5,6-dibromo-1H-indole-3-carbonyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 418.09 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dibromo-1H-indole-3-carbonyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115427247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).