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

C30H32N2O3S — CID 53027592

IUPAC3-[1-(4-ethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
SMILESCCc1ccc(S(=O)(=O)N2CC=C(c3c(C)n(Cc4cccc(OC)c4)c4ccccc34)CC2)cc1
InChIInChI=1S/C30H32N2O3S/c1-4-23-12-14-27(15-13-23)36(33,34)31-18-16-25(17-19-31)30-22(2)32(29-11-6-5-10-28(29)30)21-24-8-7-9-26(20-24)35-3/h5-16,20H,4,17-19,21H2,1-3H3
InChIKeyNIPGAXFVZIBWEC-UHFFFAOYSA-N
MW500.66 g/mol
LogP6.05
Rot. Bonds7

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

3-[1-(4-ethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole (PubChem CID 53027592) has the molecular formula C30H32N2O3S and a molecular weight of 500.66 g/mol. Its IUPAC name is 3-[1-(4-ethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole.

Molecular Properties

Compound Name3-[1-(4-ethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
PubChem CID53027592
Molecular FormulaC30H32N2O3S
Molecular Weight500.66 g/mol
Exact Mass500.21
IUPAC Name3-[1-(4-ethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
SMILESCCc1ccc(S(=O)(=O)N2CC=C(c3c(C)n(Cc4cccc(OC)c4)c4ccccc34)CC2)cc1
InChIInChI=1S/C30H32N2O3S/c1-4-23-12-14-27(15-13-23)36(33,34)31-18-16-25(17-19-31)30-22(2)32(29-11-6-5-10-28(29)30)21-24-8-7-9-26(20-24)35-3/h5-16,20H,4,17-19,21H2,1-3H3
InChIKeyNIPGAXFVZIBWEC-UHFFFAOYSA-N
XLogP6.05
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxyphenyl)methyl]-2-methyl-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole
CID 53012557
3-[1-(2,5-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
CID 53027580
1-[(4-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
CID 53027442
4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole
CID 20932559
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-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole
CID 53027512
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
1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
CID 53027411
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
CID 46323048
1-ethyl-3-[1-(4-fluoro-3-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
CID 20867209

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole?
The IUPAC name of 3-[1-(4-ethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole (CID 53027592) is 3-[1-(4-ethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole.
What is the SMILES notation for 3-[1-(4-ethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole?
The canonical SMILES for 3-[1-(4-ethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole is CCc1ccc(S(=O)(=O)N2CC=C(c3c(C)n(Cc4cccc(OC)c4)c4ccccc34)CC2)cc1.
What is the InChIKey of 3-[1-(4-ethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole?
The InChIKey is NIPGAXFVZIBWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3S/c1-4-23-12-14-27(15-13-23)36(33,34)31-18-16-25(17-19-31)30-22(2)32(29-11-6-5-10-28(29)30)21-24-8-7-9-26(20-24)35-3/h5-16,20H,4,17-19,21H2,1-3H3.
What are the key properties of 3-[1-(4-ethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole?
3-[1-(4-ethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole has a molecular weight of 500.66 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole is sourced from PubChem (CID 53027592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).