5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid

C16H20N2O3 — CID 82214134

IUPAC5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc2[nH]c(C(=O)O)c(CNC(=O)CC(C)C)c2c1
InChIInChI=1S/C16H20N2O3/c1-9(2)6-14(19)17-8-12-11-7-10(3)4-5-13(11)18-15(12)16(20)21/h4-5,7,9,18H,6,8H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyRTXUCSKWYLMWBO-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.84
Rot. Bonds5

About 5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid

5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid (PubChem CID 82214134) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid
PubChem CID82214134
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc2[nH]c(C(=O)O)c(CNC(=O)CC(C)C)c2c1
InChIInChI=1S/C16H20N2O3/c1-9(2)6-14(19)17-8-12-11-7-10(3)4-5-13(11)18-15(12)16(20)21/h4-5,7,9,18H,6,8H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyRTXUCSKWYLMWBO-UHFFFAOYSA-N
XLogP2.84
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.84
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-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214080
3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 141176793
5-ethyl-3-[[(2-methoxyacetyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214108
5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid
CID 94949083
3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid
CID 94949022
3,5-dimethyl-N-[(4-methylphenyl)methyl]-1H-indole-2-carboxamide
CID 84578399
5-methyl-3-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-indole-2-carboxylic acid;hydrochloride
CID 154886061
5-methyl-3-[[methyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-1H-indole-2-carboxylic acid
CID 46991144
3-[(cyclopropanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid
CID 82214157
ethane;1-(5-fluoro-3-methyl-1H-indol-2-yl)-3-methylbutan-1-one
CID 162435430
3-[(cyclobutanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid
CID 94949079

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid (CID 82214134) is 5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid is Cc1ccc2[nH]c(C(=O)O)c(CNC(=O)CC(C)C)c2c1.
What is the InChIKey of 5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid?
The InChIKey is RTXUCSKWYLMWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-9(2)6-14(19)17-8-12-11-7-10(3)4-5-13(11)18-15(12)16(20)21/h4-5,7,9,18H,6,8H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid?
5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 82214134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).