1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole

C25H22ClFN2O2S2 — CID 53027609

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole
SMILESCc1c(C2=CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc2n1Cc1c(F)cccc1Cl
InChIInChI=1S/C25H22ClFN2O2S2/c1-17-25(18-11-13-28(14-12-18)33(30,31)24-10-5-15-32-24)19-6-2-3-9-23(19)29(17)16-20-21(26)7-4-8-22(20)27/h2-11,15H,12-14,16H2,1H3
InChIKeyQUYXNJVQSPDXBM-UHFFFAOYSA-N
MW501.05 g/mol
LogP6.33
Rot. Bonds5

About 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole

1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole (PubChem CID 53027609) has the molecular formula C25H22ClFN2O2S2 and a molecular weight of 501.05 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole
PubChem CID53027609
Molecular FormulaC25H22ClFN2O2S2
Molecular Weight501.05 g/mol
Exact Mass500.08
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole
SMILESCc1c(C2=CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc2n1Cc1c(F)cccc1Cl
InChIInChI=1S/C25H22ClFN2O2S2/c1-17-25(18-11-13-28(14-12-18)33(30,31)24-10-5-15-32-24)19-6-2-3-9-23(19)29(17)16-20-21(26)7-4-8-22(20)27/h2-11,15H,12-14,16H2,1H3
InChIKeyQUYXNJVQSPDXBM-UHFFFAOYSA-N
XLogP6.33
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.05
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)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 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole (CID 53027609) is 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole is Cc1c(C2=CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc2n1Cc1c(F)cccc1Cl.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole?
The InChIKey is QUYXNJVQSPDXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O2S2/c1-17-25(18-11-13-28(14-12-18)33(30,31)24-10-5-15-32-24)19-6-2-3-9-23(19)29(17)16-20-21(26)7-4-8-22(20)27/h2-11,15H,12-14,16H2,1H3.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole?
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole has a molecular weight of 501.05 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole is sourced from PubChem (CID 53027609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).