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

C17H22N2O4 — CID 94949022

IUPAC3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid
SMILESCCC(CC)C(=O)NCc1c(C(=O)O)[nH]c2ccc(OC)cc12
InChIInChI=1S/C17H22N2O4/c1-4-10(5-2)16(20)18-9-13-12-8-11(23-3)6-7-14(12)19-15(13)17(21)22/h6-8,10,19H,4-5,9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyBCWHAZKYDTUOQZ-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.93
Rot. Bonds7

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

3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid (PubChem CID 94949022) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid
PubChem CID94949022
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid
SMILESCCC(CC)C(=O)NCc1c(C(=O)O)[nH]c2ccc(OC)cc12
InChIInChI=1S/C17H22N2O4/c1-4-10(5-2)16(20)18-9-13-12-8-11(23-3)6-7-14(12)19-15(13)17(21)22/h6-8,10,19H,4-5,9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyBCWHAZKYDTUOQZ-UHFFFAOYSA-N
XLogP2.93
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ethyl-3-[[(2-methoxyacetyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214108
5-methoxy-3-[1-(methylcarbamoylamino)propan-2-yl]-1H-indole-2-carboxylic acid
CID 118071490
3-(2-hydroxyethyl)-5-methoxy-N-methyl-1H-indole-2-carboxamide
CID 14020208
5-methoxy-3-methyl-N-(3-methylbutyl)-1H-indole-2-carboxamide
CID 113204847
5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid
CID 82214134
N-[2-(2-acetyl-5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 15382326
3-[[(4-ethoxyphenyl)methylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid
CID 53208750
3-[2-(ethylcarbamoylamino)ethyl]-5-methoxy-N-methyl-1H-indole-2-carboxamide
CID 118071542
ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
CID 907671
3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-methoxy-1H-indole-2-carboxylic acid
CID 59409101
tert-butyl N-[2-[2-(ethylcarbamoyl)-5-methoxy-1H-indol-3-yl]ethyl]carbamate
CID 118248881
5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214142

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid (CID 94949022) is 3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid is CCC(CC)C(=O)NCc1c(C(=O)O)[nH]c2ccc(OC)cc12.
What is the InChIKey of 3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid?
The InChIKey is BCWHAZKYDTUOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-4-10(5-2)16(20)18-9-13-12-8-11(23-3)6-7-14(12)19-15(13)17(21)22/h6-8,10,19H,4-5,9H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid?
3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 94949022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).