1-[(4-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole

C28H27ClN2O3S — CID 53027442

IUPAC1-[(4-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
SMILESCOc1ccc(S(=O)(=O)N2CC=C(c3c(C)n(Cc4ccc(Cl)cc4)c4ccccc34)CC2)cc1
InChIInChI=1S/C28H27ClN2O3S/c1-20-28(26-5-3-4-6-27(26)31(20)19-21-7-9-23(29)10-8-21)22-15-17-30(18-16-22)35(32,33)25-13-11-24(34-2)12-14-25/h3-15H,16-19H2,1-2H3
InChIKeyQPWGJXFPDLTAQO-UHFFFAOYSA-N
MW507.06 g/mol
LogP6.14
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole

1-[(4-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole (PubChem CID 53027442) has the molecular formula C28H27ClN2O3S and a molecular weight of 507.06 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
PubChem CID53027442
Molecular FormulaC28H27ClN2O3S
Molecular Weight507.06 g/mol
Exact Mass506.14
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
SMILESCOc1ccc(S(=O)(=O)N2CC=C(c3c(C)n(Cc4ccc(Cl)cc4)c4ccccc34)CC2)cc1
InChIInChI=1S/C28H27ClN2O3S/c1-20-28(26-5-3-4-6-27(26)31(20)19-21-7-9-23(29)10-8-21)22-15-17-30(18-16-22)35(32,33)25-13-11-24(34-2)12-14-25/h3-15H,16-19H2,1-2H3
InChIKeyQPWGJXFPDLTAQO-UHFFFAOYSA-N
XLogP6.14
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.06
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole
CID 53027512
3-[1-(4-ethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
CID 53027592
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
CID 53027499
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
CID 20932551
4-[[4-[1-[(4-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 53012550
1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
CID 53027439
3-[1-(2,5-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
CID 53027580
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole
CID 53012557
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
CID 46323048
1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
CID 53027411
1-ethyl-3-[1-(4-fluoro-3-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
CID 20867209
1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
CID 53027410

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole (CID 53027442) is 1-[(4-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole is COc1ccc(S(=O)(=O)N2CC=C(c3c(C)n(Cc4ccc(Cl)cc4)c4ccccc34)CC2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole?
The InChIKey is QPWGJXFPDLTAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O3S/c1-20-28(26-5-3-4-6-27(26)31(20)19-21-7-9-23(29)10-8-21)22-15-17-30(18-16-22)35(32,33)25-13-11-24(34-2)12-14-25/h3-15H,16-19H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole?
1-[(4-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole has a molecular weight of 507.06 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole is sourced from PubChem (CID 53027442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).