2-(5-bromo-1H-indole-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid

C16H16BrNO3 — CID 114391844

IUPAC2-(5-bromo-1H-indole-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)c2c[nH]c3ccc(Br)cc23)C1
InChIInChI=1S/C16H16BrNO3/c1-8-4-11(12(5-8)16(20)21)15(19)13-7-18-14-3-2-9(17)6-10(13)14/h2-3,6-8,11-12,18H,4-5H2,1H3,(H,20,21)
InChIKeyUNLXGKVHPOAZEV-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.86
Rot. Bonds3

About 2-(5-bromo-1H-indole-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid

2-(5-bromo-1H-indole-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid (PubChem CID 114391844) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-(5-bromo-1H-indole-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromo-1H-indole-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid
PubChem CID114391844
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name2-(5-bromo-1H-indole-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)c2c[nH]c3ccc(Br)cc23)C1
InChIInChI=1S/C16H16BrNO3/c1-8-4-11(12(5-8)16(20)21)15(19)13-7-18-14-3-2-9(17)6-10(13)14/h2-3,6-8,11-12,18H,4-5H2,1H3,(H,20,21)
InChIKeyUNLXGKVHPOAZEV-UHFFFAOYSA-N
XLogP3.86
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indole-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(5-bromo-1H-indole-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid (CID 114391844) is 2-(5-bromo-1H-indole-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(5-bromo-1H-indole-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(5-bromo-1H-indole-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid is CC1CC(C(=O)O)C(C(=O)c2c[nH]c3ccc(Br)cc23)C1.
What is the InChIKey of 2-(5-bromo-1H-indole-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid?
The InChIKey is UNLXGKVHPOAZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-8-4-11(12(5-8)16(20)21)15(19)13-7-18-14-3-2-9(17)6-10(13)14/h2-3,6-8,11-12,18H,4-5H2,1H3,(H,20,21).
What are the key properties of 2-(5-bromo-1H-indole-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid?
2-(5-bromo-1H-indole-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid has a molecular weight of 350.21 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indole-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114391844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).