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'}

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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).