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

C28H26ClFN2O2S — CID 53027606

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
SMILESCc1ccccc1S(=O)(=O)N1CC=C(c2c(C)n(Cc3c(F)cccc3Cl)c3ccccc23)CC1
InChIInChI=1S/C28H26ClFN2O2S/c1-19-8-3-6-13-27(19)35(33,34)31-16-14-21(15-17-31)28-20(2)32(26-12-5-4-9-22(26)28)18-23-24(29)10-7-11-25(23)30/h3-14H,15-18H2,1-2H3
InChIKeyJPVROWIJKKFFFL-UHFFFAOYSA-N
MW509.05 g/mol
LogP6.58
Rot. Bonds5

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

1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole (PubChem CID 53027606) has the molecular formula C28H26ClFN2O2S and a molecular weight of 509.05 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
PubChem CID53027606
Molecular FormulaC28H26ClFN2O2S
Molecular Weight509.05 g/mol
Exact Mass508.14
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
SMILESCc1ccccc1S(=O)(=O)N1CC=C(c2c(C)n(Cc3c(F)cccc3Cl)c3ccccc23)CC1
InChIInChI=1S/C28H26ClFN2O2S/c1-19-8-3-6-13-27(19)35(33,34)31-16-14-21(15-17-31)28-20(2)32(26-12-5-4-9-22(26)28)18-23-24(29)10-7-11-25(23)30/h3-14H,15-18H2,1-2H3
InChIKeyJPVROWIJKKFFFL-UHFFFAOYSA-N
XLogP6.58
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-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-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole (CID 53027606) is 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole is Cc1ccccc1S(=O)(=O)N1CC=C(c2c(C)n(Cc3c(F)cccc3Cl)c3ccccc23)CC1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
The InChIKey is JPVROWIJKKFFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN2O2S/c1-19-8-3-6-13-27(19)35(33,34)31-16-14-21(15-17-31)28-20(2)32(26-12-5-4-9-22(26)28)18-23-24(29)10-7-11-25(23)30/h3-14H,15-18H2,1-2H3.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole?
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole has a molecular weight of 509.05 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole is sourced from PubChem (CID 53027606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).