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

C17H21N3O3 — CID 94949079

IUPAC3-[(cyclobutanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid
SMILESCN(C)c1ccc2[nH]c(C(=O)O)c(CNC(=O)C3CCC3)c2c1
InChIInChI=1S/C17H21N3O3/c1-20(2)11-6-7-14-12(8-11)13(15(19-14)17(22)23)9-18-16(21)10-4-3-5-10/h6-8,10,19H,3-5,9H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyJVFRXRULLARQGT-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.35
Rot. Bonds5

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

3-[(cyclobutanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid (PubChem CID 94949079) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[(cyclobutanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(cyclobutanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid
PubChem CID94949079
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name3-[(cyclobutanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid
SMILESCN(C)c1ccc2[nH]c(C(=O)O)c(CNC(=O)C3CCC3)c2c1
InChIInChI=1S/C17H21N3O3/c1-20(2)11-6-7-14-12(8-11)13(15(19-14)17(22)23)9-18-16(21)10-4-3-5-10/h6-8,10,19H,3-5,9H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyJVFRXRULLARQGT-UHFFFAOYSA-N
XLogP2.35
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(cyclobutanecarbonylamino)methyl]-5-(dimethylamino)-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

3-[(cyclopropanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid
CID 82214157
3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid
CID 82214084
5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid
CID 82214134
3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid
CID 94949022
N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]cyclobutanecarboxamide
CID 113086137
5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214080
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]cyclohexanecarboxamide
CID 113086180
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]cyclopentanecarboxamide
CID 7496289
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]cyclohexanecarboxamide
CID 43956108
N-benzylcyclobutanecarboxamide
CID 730128
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]cyclopentanecarboxamide
CID 90551805
1-acetyl-N-[(2-methyl-1H-indol-3-yl)methyl]piperidine-4-carboxamide
CID 110794090

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclobutanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(cyclobutanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid (CID 94949079) is 3-[(cyclobutanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(cyclobutanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(cyclobutanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid is CN(C)c1ccc2[nH]c(C(=O)O)c(CNC(=O)C3CCC3)c2c1.
What is the InChIKey of 3-[(cyclobutanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid?
The InChIKey is JVFRXRULLARQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-20(2)11-6-7-14-12(8-11)13(15(19-14)17(22)23)9-18-16(21)10-4-3-5-10/h6-8,10,19H,3-5,9H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 3-[(cyclobutanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid?
3-[(cyclobutanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclobutanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 94949079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).