2-[(6-bromo-1H-indole-2-carbonyl)-butan-2-ylamino]acetic acid

C15H17BrN2O3 — CID 119955170

IUPAC2-[(6-bromo-1H-indole-2-carbonyl)-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc2ccc(Br)cc2[nH]1
InChIInChI=1S/C15H17BrN2O3/c1-3-9(2)18(8-14(19)20)15(21)13-6-10-4-5-11(16)7-12(10)17-13/h4-7,9,17H,3,8H2,1-2H3,(H,19,20)
InChIKeyIFOHAPCENWVCJG-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.26
Rot. Bonds5

About 2-[(6-bromo-1H-indole-2-carbonyl)-butan-2-ylamino]acetic acid

2-[(6-bromo-1H-indole-2-carbonyl)-butan-2-ylamino]acetic acid (PubChem CID 119955170) 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)-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(6-bromo-1H-indole-2-carbonyl)-butan-2-ylamino]acetic acid
PubChem CID119955170
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name2-[(6-bromo-1H-indole-2-carbonyl)-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc2ccc(Br)cc2[nH]1
InChIInChI=1S/C15H17BrN2O3/c1-3-9(2)18(8-14(19)20)15(21)13-6-10-4-5-11(16)7-12(10)17-13/h4-7,9,17H,3,8H2,1-2H3,(H,19,20)
InChIKeyIFOHAPCENWVCJG-UHFFFAOYSA-N
XLogP3.26
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(6-bromo-1H-indole-2-carbonyl)-butan-2-ylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(6-bromo-1H-indole-2-carbonyl)-ethylamino]propanoic acid
CID 119191208
2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid
CID 107937793
2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid
CID 114367924
2-[butan-2-yl-(6-oxo-1H-pyridine-2-carbonyl)amino]acetic acid
CID 114040065
2-[ethyl-(6-methyl-1H-indole-2-carbonyl)amino]acetic acid
CID 119205851
6-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-1H-indole-2-carboxamide
CID 55556743
1-(6-bromo-1H-indol-2-yl)hexan-1-one
CID 158524896
5-amino-N-butan-2-yl-N-ethyl-1H-indole-2-carboxamide
CID 63117753
2-[(6-bromo-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid
CID 119188263
5-bromo-N,N-diethyl-1H-indole-2-carboxamide
CID 46555997
2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid
CID 54925961
2-(6-bromo-1H-indol-2-yl)propanoic acid
CID 115004482

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1H-indole-2-carbonyl)-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[(6-bromo-1H-indole-2-carbonyl)-butan-2-ylamino]acetic acid (CID 119955170) is 2-[(6-bromo-1H-indole-2-carbonyl)-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(6-bromo-1H-indole-2-carbonyl)-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(6-bromo-1H-indole-2-carbonyl)-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1cc2ccc(Br)cc2[nH]1.
What is the InChIKey of 2-[(6-bromo-1H-indole-2-carbonyl)-butan-2-ylamino]acetic acid?
The InChIKey is IFOHAPCENWVCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-3-9(2)18(8-14(19)20)15(21)13-6-10-4-5-11(16)7-12(10)17-13/h4-7,9,17H,3,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[(6-bromo-1H-indole-2-carbonyl)-butan-2-ylamino]acetic acid?
2-[(6-bromo-1H-indole-2-carbonyl)-butan-2-ylamino]acetic acid has a molecular weight of 353.22 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1H-indole-2-carbonyl)-butan-2-ylamino]acetic acid is sourced from PubChem (CID 119955170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).