3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid

C26H29FN2O2 — CID 53209163

IUPAC3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid
SMILESCc1ccc2c(CNCCC3=CCCCC3)c(C(=O)O)n(Cc3cccc(F)c3)c2c1
InChIInChI=1S/C26H29FN2O2/c1-18-10-11-22-23(16-28-13-12-19-6-3-2-4-7-19)25(26(30)31)29(24(22)14-18)17-20-8-5-9-21(27)15-20/h5-6,8-11,14-15,28H,2-4,7,12-13,16-17H2,1H3,(H,30,31)
InChIKeyKQLUFBDSMKBZHQ-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.82
Rot. Bonds8

About 3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid

3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid (PubChem CID 53209163) has the molecular formula C26H29FN2O2 and a molecular weight of 420.53 g/mol. Its IUPAC name is 3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid
PubChem CID53209163
Molecular FormulaC26H29FN2O2
Molecular Weight420.53 g/mol
Exact Mass420.22
IUPAC Name3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid
SMILESCc1ccc2c(CNCCC3=CCCCC3)c(C(=O)O)n(Cc3cccc(F)c3)c2c1
InChIInChI=1S/C26H29FN2O2/c1-18-10-11-22-23(16-28-13-12-19-6-3-2-4-7-19)25(26(30)31)29(24(22)14-18)17-20-8-5-9-21(27)15-20/h5-6,8-11,14-15,28H,2-4,7,12-13,16-17H2,1H3,(H,30,31)
InChIKeyKQLUFBDSMKBZHQ-UHFFFAOYSA-N
XLogP5.82
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53209158
3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208626
3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208962
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891814
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209111
3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53209054
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209181
1-benzyl-3-[[(3-chlorophenyl)methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 53208823
1-[(3-fluorophenyl)methyl]-3-[[(2-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208416
1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53208619
6-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylpropylamino)methyl]indole-2-carboxylic acid
CID 53208871
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208880

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid?
The IUPAC name of 3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid (CID 53209163) is 3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid is Cc1ccc2c(CNCCC3=CCCCC3)c(C(=O)O)n(Cc3cccc(F)c3)c2c1.
What is the InChIKey of 3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid?
The InChIKey is KQLUFBDSMKBZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O2/c1-18-10-11-22-23(16-28-13-12-19-6-3-2-4-7-19)25(26(30)31)29(24(22)14-18)17-20-8-5-9-21(27)15-20/h5-6,8-11,14-15,28H,2-4,7,12-13,16-17H2,1H3,(H,30,31).
What are the key properties of 3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid?
3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid has a molecular weight of 420.53 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid is sourced from PubChem (CID 53209163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).