3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid

C26H29FN2O3 — CID 53208626

IUPAC3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
SMILESCOc1ccc2c(CNCCC3=CCCCC3)c(C(=O)O)n(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C26H29FN2O3/c1-32-21-11-12-22-23(16-28-14-13-18-5-3-2-4-6-18)25(26(30)31)29(24(22)15-21)17-19-7-9-20(27)10-8-19/h5,7-12,15,28H,2-4,6,13-14,16-17H2,1H3,(H,30,31)
InChIKeyFABNFQSGHZCJQE-UHFFFAOYSA-N
MW436.53 g/mol
LogP5.52
Rot. Bonds9

About 3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid

3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid (PubChem CID 53208626) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is 3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
PubChem CID53208626
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
SMILESCOc1ccc2c(CNCCC3=CCCCC3)c(C(=O)O)n(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C26H29FN2O3/c1-32-21-11-12-22-23(16-28-14-13-18-5-3-2-4-6-18)25(26(30)31)29(24(22)15-21)17-19-7-9-20(27)10-8-19/h5,7-12,15,28H,2-4,6,13-14,16-17H2,1H3,(H,30,31)
InChIKeyFABNFQSGHZCJQE-UHFFFAOYSA-N
XLogP5.52
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53208619
3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209163
3-[(cyclopentylamino)methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208611
3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 53208564
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-6-methoxyindole-2-carboxylic acid
CID 53208520
1-benzyl-6-methoxy-3-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53208663
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209181
3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208630
3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53209054
1-[(4-ethenylphenyl)methyl]-6-methoxy-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208533
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891814
1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-[[(4-methylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208511

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid?
The IUPAC name of 3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid (CID 53208626) is 3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid?
The canonical SMILES for 3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid is COc1ccc2c(CNCCC3=CCCCC3)c(C(=O)O)n(Cc3ccc(F)cc3)c2c1.
What is the InChIKey of 3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid?
The InChIKey is FABNFQSGHZCJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-32-21-11-12-22-23(16-28-14-13-18-5-3-2-4-6-18)25(26(30)31)29(24(22)15-21)17-19-7-9-20(27)10-8-19/h5,7-12,15,28H,2-4,6,13-14,16-17H2,1H3,(H,30,31).
What are the key properties of 3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid?
3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid has a molecular weight of 436.53 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid is sourced from PubChem (CID 53208626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).