1-[(E)-3-chloroprop-2-enyl]-2-oxo-3H-indole-6-carboxylic acid

C12H10ClNO3 — CID 102710959

IUPAC1-[(E)-3-chloroprop-2-enyl]-2-oxo-3H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(C/C=C/Cl)C(=O)C2
InChIInChI=1S/C12H10ClNO3/c13-4-1-5-14-10-6-9(12(16)17)3-2-8(10)7-11(14)15/h1-4,6H,5,7H2,(H,16,17)/b4-1+
InChIKeyCHYSFDVQYDKTPZ-DAFODLJHSA-N
MW251.67 g/mol
LogP2.03
Rot. Bonds3

About 1-[(E)-3-chloroprop-2-enyl]-2-oxo-3H-indole-6-carboxylic acid

1-[(E)-3-chloroprop-2-enyl]-2-oxo-3H-indole-6-carboxylic acid (PubChem CID 102710959) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-2-oxo-3H-indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-2-oxo-3H-indole-6-carboxylic acid
PubChem CID102710959
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-2-oxo-3H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(C/C=C/Cl)C(=O)C2
InChIInChI=1S/C12H10ClNO3/c13-4-1-5-14-10-6-9(12(16)17)3-2-8(10)7-11(14)15/h1-4,6H,5,7H2,(H,16,17)/b4-1+
InChIKeyCHYSFDVQYDKTPZ-DAFODLJHSA-N
XLogP2.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-ethylimidazol-4-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid
CID 102710890
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid
CID 102711027
1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid
CID 102711009
1-[(5-methylfuran-2-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid
CID 102710960
1-[(1-ethylpyrazol-4-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid
CID 102711011
1-[2-(2-methylpropoxy)ethyl]-2-oxo-3H-indole-6-carboxylic acid
CID 106453920
2-oxo-1-(2-thiophen-2-ylethyl)-3H-indole-6-carboxylic acid
CID 102710944
1-(2-amino-2-oxoethyl)-2-oxo-3H-indole-5-carboxylic acid
CID 102711155
1-(2-methylprop-2-enyl)-2-oxo-3H-indole-5-carboxylic acid
CID 102711163
1-[(3-chloro-4-pyridinyl)methyl]-2-oxo-3H-indole-5-carboxylic acid
CID 102711151
4-[(5-acetyl-2-oxo-3H-indol-1-yl)methyl]benzoic acid
CID 84758253
2-oxo-1-[2-oxo-2-(prop-2-enylamino)ethyl]-3H-indole-5-carboxylic acid
CID 102711165

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-2-oxo-3H-indole-6-carboxylic acid?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-2-oxo-3H-indole-6-carboxylic acid (CID 102710959) is 1-[(E)-3-chloroprop-2-enyl]-2-oxo-3H-indole-6-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-2-oxo-3H-indole-6-carboxylic acid?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-2-oxo-3H-indole-6-carboxylic acid is O=C(O)c1ccc2c(c1)N(C/C=C/Cl)C(=O)C2.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]-2-oxo-3H-indole-6-carboxylic acid?
The InChIKey is CHYSFDVQYDKTPZ-DAFODLJHSA-N. The full InChI is InChI=1S/C12H10ClNO3/c13-4-1-5-14-10-6-9(12(16)17)3-2-8(10)7-11(14)15/h1-4,6H,5,7H2,(H,16,17)/b4-1+.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]-2-oxo-3H-indole-6-carboxylic acid?
1-[(E)-3-chloroprop-2-enyl]-2-oxo-3H-indole-6-carboxylic acid has a molecular weight of 251.67 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-2-enyl]-2-oxo-3H-indole-6-carboxylic acid is sourced from PubChem (CID 102710959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).