3-[(cyclooctylamino)methyl]-1-ethyl-6-methoxyindole-2-carboxylic acid

C21H30N2O3 — CID 53208669

IUPAC3-[(cyclooctylamino)methyl]-1-ethyl-6-methoxyindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CNC2CCCCCCC2)c2ccc(OC)cc21
InChIInChI=1S/C21H30N2O3/c1-3-23-19-13-16(26-2)11-12-17(19)18(20(23)21(24)25)14-22-15-9-7-5-4-6-8-10-15/h11-13,15,22H,3-10,14H2,1-2H3,(H,24,25)
InChIKeyRHSMDRGYIYASRL-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.57
Rot. Bonds6

About 3-[(cyclooctylamino)methyl]-1-ethyl-6-methoxyindole-2-carboxylic acid

3-[(cyclooctylamino)methyl]-1-ethyl-6-methoxyindole-2-carboxylic acid (PubChem CID 53208669) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[(cyclooctylamino)methyl]-1-ethyl-6-methoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(cyclooctylamino)methyl]-1-ethyl-6-methoxyindole-2-carboxylic acid
PubChem CID53208669
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name3-[(cyclooctylamino)methyl]-1-ethyl-6-methoxyindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CNC2CCCCCCC2)c2ccc(OC)cc21
InChIInChI=1S/C21H30N2O3/c1-3-23-19-13-16(26-2)11-12-17(19)18(20(23)21(24)25)14-22-15-9-7-5-4-6-8-10-15/h11-13,15,22H,3-10,14H2,1-2H3,(H,24,25)
InChIKeyRHSMDRGYIYASRL-UHFFFAOYSA-N
XLogP4.57
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(cyclooctylamino)methyl]-1-ethyl-6-methoxyindole-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-[(cyclopentylamino)methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208611
4-[(cyclopentylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957856
4-[(cyclooctylamino)methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891798
3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 53208564
6-methoxy-1-[(2-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53208445
1-[(2-fluorophenyl)methyl]-6-methoxy-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid
CID 53208481
N-[(4-methoxyphenyl)methyl]cycloheptanamine
CID 784052
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-6-methoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208595
3-[(cyclopropylamino)methyl]-7-methoxyimidazo[1,5-a]pyridine-1-carboxylic acid
CID 117255414
1-[(4-ethenylphenyl)methyl]-6-methoxy-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208533
3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208626
3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208630

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclooctylamino)methyl]-1-ethyl-6-methoxyindole-2-carboxylic acid?
The IUPAC name of 3-[(cyclooctylamino)methyl]-1-ethyl-6-methoxyindole-2-carboxylic acid (CID 53208669) is 3-[(cyclooctylamino)methyl]-1-ethyl-6-methoxyindole-2-carboxylic acid.
What is the SMILES notation for 3-[(cyclooctylamino)methyl]-1-ethyl-6-methoxyindole-2-carboxylic acid?
The canonical SMILES for 3-[(cyclooctylamino)methyl]-1-ethyl-6-methoxyindole-2-carboxylic acid is CCn1c(C(=O)O)c(CNC2CCCCCCC2)c2ccc(OC)cc21.
What is the InChIKey of 3-[(cyclooctylamino)methyl]-1-ethyl-6-methoxyindole-2-carboxylic acid?
The InChIKey is RHSMDRGYIYASRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-3-23-19-13-16(26-2)11-12-17(19)18(20(23)21(24)25)14-22-15-9-7-5-4-6-8-10-15/h11-13,15,22H,3-10,14H2,1-2H3,(H,24,25).
What are the key properties of 3-[(cyclooctylamino)methyl]-1-ethyl-6-methoxyindole-2-carboxylic acid?
3-[(cyclooctylamino)methyl]-1-ethyl-6-methoxyindole-2-carboxylic acid has a molecular weight of 358.48 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclooctylamino)methyl]-1-ethyl-6-methoxyindole-2-carboxylic acid is sourced from PubChem (CID 53208669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).