3-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole

C24H28F2N2O2 — CID 134144692

IUPAC3-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole
SMILESCOc1ccc(CCC2CN(Cc3c[nH]c4cc(OC)ccc34)CCC2(F)F)cc1
InChIInChI=1S/C24H28F2N2O2/c1-29-20-7-4-17(5-8-20)3-6-19-16-28(12-11-24(19,25)26)15-18-14-27-23-13-21(30-2)9-10-22(18)23/h4-5,7-10,13-14,19,27H,3,6,11-12,15-16H2,1-2H3
InChIKeyWWKVBXCNLFJMJD-UHFFFAOYSA-N
MW414.50 g/mol
LogP5.28
Rot. Bonds7

About 3-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole

3-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole (PubChem CID 134144692) has the molecular formula C24H28F2N2O2 and a molecular weight of 414.50 g/mol. Its IUPAC name is 3-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole.

Molecular Properties

Compound Name3-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole
PubChem CID134144692
Molecular FormulaC24H28F2N2O2
Molecular Weight414.50 g/mol
Exact Mass414.21
IUPAC Name3-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole
SMILESCOc1ccc(CCC2CN(Cc3c[nH]c4cc(OC)ccc34)CCC2(F)F)cc1
InChIInChI=1S/C24H28F2N2O2/c1-29-20-7-4-17(5-8-20)3-6-19-16-28(12-11-24(19,25)26)15-18-14-27-23-13-21(30-2)9-10-22(18)23/h4-5,7-10,13-14,19,27H,3,6,11-12,15-16H2,1-2H3
InChIKeyWWKVBXCNLFJMJD-UHFFFAOYSA-N
XLogP5.28
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole 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 3-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole?
The IUPAC name of 3-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole (CID 134144692) is 3-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole.
What is the SMILES notation for 3-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole?
The canonical SMILES for 3-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole is COc1ccc(CCC2CN(Cc3c[nH]c4cc(OC)ccc34)CCC2(F)F)cc1.
What is the InChIKey of 3-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole?
The InChIKey is WWKVBXCNLFJMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O2/c1-29-20-7-4-17(5-8-20)3-6-19-16-28(12-11-24(19,25)26)15-18-14-27-23-13-21(30-2)9-10-22(18)23/h4-5,7-10,13-14,19,27H,3,6,11-12,15-16H2,1-2H3.
What are the key properties of 3-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole?
3-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole has a molecular weight of 414.50 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-6-methoxy-1H-indole is sourced from PubChem (CID 134144692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).