2-[(3-bromo-1H-indole-2-carbonyl)-propylamino]acetic acid

C14H15BrN2O3 — CID 119205142

IUPAC2-[(3-bromo-1H-indole-2-carbonyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1[nH]c2ccccc2c1Br
InChIInChI=1S/C14H15BrN2O3/c1-2-7-17(8-11(18)19)14(20)13-12(15)9-5-3-4-6-10(9)16-13/h3-6,16H,2,7-8H2,1H3,(H,18,19)
InChIKeyXKYNTVQWHNAAOH-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.87
Rot. Bonds5

About 2-[(3-bromo-1H-indole-2-carbonyl)-propylamino]acetic acid

2-[(3-bromo-1H-indole-2-carbonyl)-propylamino]acetic acid (PubChem CID 119205142) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-[(3-bromo-1H-indole-2-carbonyl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromo-1H-indole-2-carbonyl)-propylamino]acetic acid
PubChem CID119205142
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name2-[(3-bromo-1H-indole-2-carbonyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1[nH]c2ccccc2c1Br
InChIInChI=1S/C14H15BrN2O3/c1-2-7-17(8-11(18)19)14(20)13-12(15)9-5-3-4-6-10(9)16-13/h3-6,16H,2,7-8H2,1H3,(H,18,19)
InChIKeyXKYNTVQWHNAAOH-UHFFFAOYSA-N
XLogP2.87
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-N-phenyl-1H-indole-2-carboxamide
CID 821483
2-(piperazin-1-ylcarbonyl)-1H-indole
CID 921599
N-Benzyl-1H-indole-2-carboxamide
CID 8023988
(1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 4060730
(5-fluoro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 4906599
N-(2-phenylethyl)-1H-indole-2-carboxamide
CID 12627221
N-Benzyl,N-methyl-1H-indole-2-carboxamide
CID 23020609
N-(3-Phenylpropyl)-1H-indole-2-carboxamide
CID 27647057
2-(2-bromobenzoyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 1249789
N-benzyl-5-fluoro-N-methyl-1H-indole-2-carboxamide
CID 4899521
(4-ethylpiperazin-1-yl)(1H-indol-2-yl)methanone
CID 11821243
2,3,4,9-Tetrahydro-1H-pyrido(3,4-b)indol-1-one
CID 87371

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-1H-indole-2-carbonyl)-propylamino]acetic acid?
The IUPAC name of 2-[(3-bromo-1H-indole-2-carbonyl)-propylamino]acetic acid (CID 119205142) is 2-[(3-bromo-1H-indole-2-carbonyl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(3-bromo-1H-indole-2-carbonyl)-propylamino]acetic acid?
The canonical SMILES for 2-[(3-bromo-1H-indole-2-carbonyl)-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1[nH]c2ccccc2c1Br.
What is the InChIKey of 2-[(3-bromo-1H-indole-2-carbonyl)-propylamino]acetic acid?
The InChIKey is XKYNTVQWHNAAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-2-7-17(8-11(18)19)14(20)13-12(15)9-5-3-4-6-10(9)16-13/h3-6,16H,2,7-8H2,1H3,(H,18,19).
What are the key properties of 2-[(3-bromo-1H-indole-2-carbonyl)-propylamino]acetic acid?
2-[(3-bromo-1H-indole-2-carbonyl)-propylamino]acetic acid has a molecular weight of 339.19 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-1H-indole-2-carbonyl)-propylamino]acetic acid is sourced from PubChem (CID 119205142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).