5-(3,3-dimethylbutanoylamino)-1-methylindole-2-carboxylic acid

C16H20N2O3 — CID 142226312

IUPAC5-(3,3-dimethylbutanoylamino)-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)CC(C)(C)C)ccc21
InChIInChI=1S/C16H20N2O3/c1-16(2,3)9-14(19)17-11-5-6-12-10(7-11)8-13(15(20)21)18(12)4/h5-8H,9H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyIDOLYSSOPILLMU-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.25
Rot. Bonds3

About 5-(3,3-dimethylbutanoylamino)-1-methylindole-2-carboxylic acid

5-(3,3-dimethylbutanoylamino)-1-methylindole-2-carboxylic acid (PubChem CID 142226312) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-(3,3-dimethylbutanoylamino)-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbutanoylamino)-1-methylindole-2-carboxylic acid
PubChem CID142226312
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name5-(3,3-dimethylbutanoylamino)-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)CC(C)(C)C)ccc21
InChIInChI=1S/C16H20N2O3/c1-16(2,3)9-14(19)17-11-5-6-12-10(7-11)8-13(15(20)21)18(12)4/h5-8H,9H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyIDOLYSSOPILLMU-UHFFFAOYSA-N
XLogP3.25
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-acetamido-1-(3,3-dimethylbutoxycarbonyl)indole-2-carboxylic acid
CID 70937164
3-amino-3-methyl-N-(1-methylindol-5-yl)butanamide
CID 110838357
3,3-dimethyl-N-(1-methyl-2,3-dihydroindol-6-yl)butanamide
CID 110729245
N-(3,4-difluorophenyl)-3,3-dimethylbutanamide
CID 842282
N-(4-amino-3-bromophenyl)-3,3-dimethylbutanamide
CID 82861698
5-formyl-1-methylindole-2-carboxylic acid
CID 82396968
N-[4-(dimethylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide
CID 23573447
1-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]indole-5-carboxylic acid
CID 58408799
5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-pyridin-4-ylindole-2-carboxamide
CID 23573402
3,3-dimethyl-N-quinoxalin-6-ylbutanamide
CID 47254889
N-(4-aminophenyl)-5-(3,3-dimethylbutanoylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
CID 23573441
1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-2-carboxylic acid
CID 83972205

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutanoylamino)-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbutanoylamino)-1-methylindole-2-carboxylic acid (CID 142226312) is 5-(3,3-dimethylbutanoylamino)-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbutanoylamino)-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbutanoylamino)-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)CC(C)(C)C)ccc21.
What is the InChIKey of 5-(3,3-dimethylbutanoylamino)-1-methylindole-2-carboxylic acid?
The InChIKey is IDOLYSSOPILLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2,3)9-14(19)17-11-5-6-12-10(7-11)8-13(15(20)21)18(12)4/h5-8H,9H2,1-4H3,(H,17,19)(H,20,21).
What are the key properties of 5-(3,3-dimethylbutanoylamino)-1-methylindole-2-carboxylic acid?
5-(3,3-dimethylbutanoylamino)-1-methylindole-2-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutanoylamino)-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 142226312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).