ethyl N-[3-[5-fluoro-1-(4-fluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate

C29H35F2N3O3 — CID 70957649

IUPACethyl N-[3-[5-fluoro-1-(4-fluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate
SMILESCCOC(=O)NC1CCCCC(N2CCC3(CC2)CN(C(=O)c2ccc(F)cc2)c2ccc(F)cc23)C1
InChIInChI=1S/C29H35F2N3O3/c1-2-37-28(36)32-23-5-3-4-6-24(18-23)33-15-13-29(14-16-33)19-34(26-12-11-22(31)17-25(26)29)27(35)20-7-9-21(30)10-8-20/h7-12,17,23-24H,2-6,13-16,18-19H2,1H3,(H,32,36)
InChIKeyWWDFUMHUXLPTIE-UHFFFAOYSA-N
MW511.61 g/mol
LogP5.41
Rot. Bonds4

About ethyl N-[3-[5-fluoro-1-(4-fluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate

ethyl N-[3-[5-fluoro-1-(4-fluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate (PubChem CID 70957649) has the molecular formula C29H35F2N3O3 and a molecular weight of 511.61 g/mol. Its IUPAC name is ethyl N-[3-[5-fluoro-1-(4-fluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[5-fluoro-1-(4-fluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate
PubChem CID70957649
Molecular FormulaC29H35F2N3O3
Molecular Weight511.61 g/mol
Exact Mass511.26
IUPAC Nameethyl N-[3-[5-fluoro-1-(4-fluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate
SMILESCCOC(=O)NC1CCCCC(N2CCC3(CC2)CN(C(=O)c2ccc(F)cc2)c2ccc(F)cc23)C1
InChIInChI=1S/C29H35F2N3O3/c1-2-37-28(36)32-23-5-3-4-6-24(18-23)33-15-13-29(14-16-33)19-34(26-12-11-22(31)17-25(26)29)27(35)20-7-9-21(30)10-8-20/h7-12,17,23-24H,2-6,13-16,18-19H2,1H3,(H,32,36)
InChIKeyWWDFUMHUXLPTIE-UHFFFAOYSA-N
XLogP5.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl N-[3-[5-fluoro-1-(4-fluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate 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 ethyl N-[3-[5-fluoro-1-(4-fluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate?
The IUPAC name of ethyl N-[3-[5-fluoro-1-(4-fluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate (CID 70957649) is ethyl N-[3-[5-fluoro-1-(4-fluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate.
What is the SMILES notation for ethyl N-[3-[5-fluoro-1-(4-fluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate?
The canonical SMILES for ethyl N-[3-[5-fluoro-1-(4-fluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate is CCOC(=O)NC1CCCCC(N2CCC3(CC2)CN(C(=O)c2ccc(F)cc2)c2ccc(F)cc23)C1.
What is the InChIKey of ethyl N-[3-[5-fluoro-1-(4-fluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate?
The InChIKey is WWDFUMHUXLPTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N3O3/c1-2-37-28(36)32-23-5-3-4-6-24(18-23)33-15-13-29(14-16-33)19-34(26-12-11-22(31)17-25(26)29)27(35)20-7-9-21(30)10-8-20/h7-12,17,23-24H,2-6,13-16,18-19H2,1H3,(H,32,36).
What are the key properties of ethyl N-[3-[5-fluoro-1-(4-fluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate?
ethyl N-[3-[5-fluoro-1-(4-fluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate has a molecular weight of 511.61 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[5-fluoro-1-(4-fluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate is sourced from PubChem (CID 70957649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).