5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid

C15H17ClN2O3 — CID 94949083

IUPAC5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid
SMILESCC(C)(C)C(=O)NCc1c(C(=O)O)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C15H17ClN2O3/c1-15(2,3)14(21)17-7-10-9-6-8(16)4-5-11(9)18-12(10)13(19)20/h4-6,18H,7H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyKURWAPPXXSYQNO-UHFFFAOYSA-N
MW308.76 g/mol
LogP3.18
Rot. Bonds3

About 5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid

5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid (PubChem CID 94949083) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is 5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid
PubChem CID94949083
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Name5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid
SMILESCC(C)(C)C(=O)NCc1c(C(=O)O)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C15H17ClN2O3/c1-15(2,3)14(21)17-7-10-9-6-8(16)4-5-11(9)18-12(10)13(19)20/h4-6,18H,7H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyKURWAPPXXSYQNO-UHFFFAOYSA-N
XLogP3.18
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214142
5-chloro-3-fluoro-1H-indole-2-carboxylic acid
CID 22934792
5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid
CID 82214134
5-chloro-3-[2-(5-chloro-N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431028
5-chloro-3-[2-(N-ethyl-3,4-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 6621510
5-chloro-3-[2-(2-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 15995628
5-chloro-3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431016
N-[(2-benzoyl-6-chloro-1H-indol-3-yl)methyl]acetamide
CID 174434623
5-ethyl-3-[[(2-methoxyacetyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214108
5-chloro-3-[2-(4-chloro-3-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 25016841
5-chloro-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431017
5-chloro-3-[2-oxo-2-(N-prop-2-enylanilino)ethyl]-1H-indole-2-carboxylic acid
CID 15997215

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid (CID 94949083) is 5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid is CC(C)(C)C(=O)NCc1c(C(=O)O)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid?
The InChIKey is KURWAPPXXSYQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-15(2,3)14(21)17-7-10-9-6-8(16)4-5-11(9)18-12(10)13(19)20/h4-6,18H,7H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid has a molecular weight of 308.76 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 94949083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).