3-acetyl-5-propan-2-yl-1H-indole-7-carboxylic acid

C14H15NO3 — CID 83948065

IUPAC3-acetyl-5-propan-2-yl-1H-indole-7-carboxylic acid
SMILESCC(=O)c1c[nH]c2c(C(=O)O)cc(C(C)C)cc12
InChIInChI=1S/C14H15NO3/c1-7(2)9-4-10-12(8(3)16)6-15-13(10)11(5-9)14(17)18/h4-7,15H,1-3H3,(H,17,18)
InChIKeyBIVIZIBWDJOOKG-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.19
Rot. Bonds3

About 3-acetyl-5-propan-2-yl-1H-indole-7-carboxylic acid

3-acetyl-5-propan-2-yl-1H-indole-7-carboxylic acid (PubChem CID 83948065) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-acetyl-5-propan-2-yl-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-5-propan-2-yl-1H-indole-7-carboxylic acid
PubChem CID83948065
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-acetyl-5-propan-2-yl-1H-indole-7-carboxylic acid
SMILESCC(=O)c1c[nH]c2c(C(=O)O)cc(C(C)C)cc12
InChIInChI=1S/C14H15NO3/c1-7(2)9-4-10-12(8(3)16)6-15-13(10)11(5-9)14(17)18/h4-7,15H,1-3H3,(H,17,18)
InChIKeyBIVIZIBWDJOOKG-UHFFFAOYSA-N
XLogP3.19
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dihydroxy-5-propan-2-ylbenzoic acid
CID 59643026
3-acetyl-4,7-dimethyl-1H-indole-5-carboxylic acid
CID 83947065
7-fluoro-5-methyl-1H-indole-3-carboxylic acid
CID 130048529
4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 67231761
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone
CID 83892755
3-acetyl-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
CID 123135096
3-amino-5-propan-2-ylphthalic acid
CID 100942385
2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
CID 70405598
3-acetyl-1-(2-hydroxyethyl)-2-methyl-5-propan-2-ylindole-7-carboxylic acid
CID 83947302
8-methyl-4-oxo-6-propan-2-yloxy-1H-quinoline-3-carboxylic acid
CID 82246146
chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate
CID 11979740
2-(methylamino)-5-propan-2-ylbenzoic acid
CID 130893256

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-propan-2-yl-1H-indole-7-carboxylic acid?
The IUPAC name of 3-acetyl-5-propan-2-yl-1H-indole-7-carboxylic acid (CID 83948065) is 3-acetyl-5-propan-2-yl-1H-indole-7-carboxylic acid.
What is the SMILES notation for 3-acetyl-5-propan-2-yl-1H-indole-7-carboxylic acid?
The canonical SMILES for 3-acetyl-5-propan-2-yl-1H-indole-7-carboxylic acid is CC(=O)c1c[nH]c2c(C(=O)O)cc(C(C)C)cc12.
What is the InChIKey of 3-acetyl-5-propan-2-yl-1H-indole-7-carboxylic acid?
The InChIKey is BIVIZIBWDJOOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-7(2)9-4-10-12(8(3)16)6-15-13(10)11(5-9)14(17)18/h4-7,15H,1-3H3,(H,17,18).
What are the key properties of 3-acetyl-5-propan-2-yl-1H-indole-7-carboxylic acid?
3-acetyl-5-propan-2-yl-1H-indole-7-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-propan-2-yl-1H-indole-7-carboxylic acid is sourced from PubChem (CID 83948065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).