3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid

C25H31N3O2 — CID 6625254

IUPAC3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCCN1CCCC1CNCc1c(C(=O)O)n(Cc2ccccc2C)c2ccccc12
InChIInChI=1S/C25H31N3O2/c1-3-27-14-8-11-20(27)15-26-16-22-21-12-6-7-13-23(21)28(24(22)25(29)30)17-19-10-5-4-9-18(19)2/h4-7,9-10,12-13,20,26H,3,8,11,14-17H2,1-2H3,(H,29,30)
InChIKeyCKUNWMFPYKPPHN-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.27
Rot. Bonds8

About 3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid

3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid (PubChem CID 6625254) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
PubChem CID6625254
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCCN1CCCC1CNCc1c(C(=O)O)n(Cc2ccccc2C)c2ccccc12
InChIInChI=1S/C25H31N3O2/c1-3-27-14-8-11-20(27)15-26-16-22-21-12-6-7-13-23(21)28(24(22)25(29)30)17-19-10-5-4-9-18(19)2/h4-7,9-10,12-13,20,26H,3,8,11,14-17H2,1-2H3,(H,29,30)
InChIKeyCKUNWMFPYKPPHN-UHFFFAOYSA-N
XLogP4.27
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53207148
1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(2-methylphenyl)methyl]methanamine
CID 51627850
1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]methanamine
CID 124821762
2-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzoic acid;dihydrochloride
CID 17215973
3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 92667596
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208946
N-benzyl-1-(1-ethylpyrrolidin-2-yl)methanamine;oxalic acid
CID 17053062
3-[[2-(1H-indol-3-yl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53207064
1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208416
N-[(1-benzylindol-3-yl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 124830690
1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207040
2-[(1-ethylpyrrolidin-2-yl)methylamino]-N-(2-methylphenyl)acetamide
CID 43180059

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid (CID 6625254) is 3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid is CCN1CCCC1CNCc1c(C(=O)O)n(Cc2ccccc2C)c2ccccc12.
What is the InChIKey of 3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is CKUNWMFPYKPPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-3-27-14-8-11-20(27)15-26-16-22-21-12-6-7-13-23(21)28(24(22)25(29)30)17-19-10-5-4-9-18(19)2/h4-7,9-10,12-13,20,26H,3,8,11,14-17H2,1-2H3,(H,29,30).
What are the key properties of 3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 405.54 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 6625254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).