methyl 1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole-5-carboxylate

C17H23NO2 — CID 70093731

IUPACmethyl 1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole-5-carboxylate
SMILESCCCN1CCC2Cc3c(cccc3C(=O)OC)CC21
InChIInChI=1S/C17H23NO2/c1-3-8-18-9-7-13-10-15-12(11-16(13)18)5-4-6-14(15)17(19)20-2/h4-6,13,16H,3,7-11H2,1-2H3
InChIKeyFFCPATNEVNZCGZ-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.67
Rot. Bonds3

About methyl 1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole-5-carboxylate

methyl 1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole-5-carboxylate (PubChem CID 70093731) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is methyl 1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole-5-carboxylate
PubChem CID70093731
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Namemethyl 1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole-5-carboxylate
SMILESCCCN1CCC2Cc3c(cccc3C(=O)OC)CC21
InChIInChI=1S/C17H23NO2/c1-3-8-18-9-7-13-10-15-12(11-16(13)18)5-4-6-14(15)17(19)20-2/h4-6,13,16H,3,7-11H2,1-2H3
InChIKeyFFCPATNEVNZCGZ-UHFFFAOYSA-N
XLogP2.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole-5-carboxylate?
The IUPAC name of methyl 1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole-5-carboxylate (CID 70093731) is methyl 1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole-5-carboxylate.
What is the SMILES notation for methyl 1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole-5-carboxylate?
The canonical SMILES for methyl 1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole-5-carboxylate is CCCN1CCC2Cc3c(cccc3C(=O)OC)CC21.
What is the InChIKey of methyl 1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole-5-carboxylate?
The InChIKey is FFCPATNEVNZCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-3-8-18-9-7-13-10-15-12(11-16(13)18)5-4-6-14(15)17(19)20-2/h4-6,13,16H,3,7-11H2,1-2H3.
What are the key properties of methyl 1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole-5-carboxylate?
methyl 1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole-5-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole-5-carboxylate is sourced from PubChem (CID 70093731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).