3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid

C21H22N2O2 — CID 53207148

IUPAC3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCc1ccccc1Cn1c(C(=O)O)c(CNC2CC2)c2ccccc21
InChIInChI=1S/C21H22N2O2/c1-14-6-2-3-7-15(14)13-23-19-9-5-4-8-17(19)18(20(23)21(24)25)12-22-16-10-11-16/h2-9,16,22H,10-13H2,1H3,(H,24,25)
InChIKeyOABDEZDPQRDZDF-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.95
Rot. Bonds6

About 3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid

3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid (PubChem CID 53207148) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
PubChem CID53207148
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCc1ccccc1Cn1c(C(=O)O)c(CNC2CC2)c2ccccc21
InChIInChI=1S/C21H22N2O2/c1-14-6-2-3-7-15(14)13-23-19-9-5-4-8-17(19)18(20(23)21(24)25)12-22-16-10-11-16/h2-9,16,22H,10-13H2,1H3,(H,24,25)
InChIKeyOABDEZDPQRDZDF-UHFFFAOYSA-N
XLogP3.95
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid (CID 53207148) is 3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid is Cc1ccccc1Cn1c(C(=O)O)c(CNC2CC2)c2ccccc21.
What is the InChIKey of 3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is OABDEZDPQRDZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-14-6-2-3-7-15(14)13-23-19-9-5-4-8-17(19)18(20(23)21(24)25)12-22-16-10-11-16/h2-9,16,22H,10-13H2,1H3,(H,24,25).
What are the key properties of 3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53207148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).