3-[1-(2,5-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole

C30H32N2O5S — CID 53027580

IUPAC3-[1-(2,5-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
SMILESCOc1cccc(Cn2c(C)c(C3=CCN(S(=O)(=O)c4cc(OC)ccc4OC)CC3)c3ccccc32)c1
InChIInChI=1S/C30H32N2O5S/c1-21-30(26-10-5-6-11-27(26)32(21)20-22-8-7-9-24(18-22)35-2)23-14-16-31(17-15-23)38(33,34)29-19-25(36-3)12-13-28(29)37-4/h5-14,18-19H,15-17,20H2,1-4H3
InChIKeyUBRLTGAXLANMQF-UHFFFAOYSA-N
MW532.66 g/mol
LogP5.50
Rot. Bonds8

About 3-[1-(2,5-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole

3-[1-(2,5-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole (PubChem CID 53027580) has the molecular formula C30H32N2O5S and a molecular weight of 532.66 g/mol. Its IUPAC name is 3-[1-(2,5-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole.

Molecular Properties

Compound Name3-[1-(2,5-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
PubChem CID53027580
Molecular FormulaC30H32N2O5S
Molecular Weight532.66 g/mol
Exact Mass532.20
IUPAC Name3-[1-(2,5-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
SMILESCOc1cccc(Cn2c(C)c(C3=CCN(S(=O)(=O)c4cc(OC)ccc4OC)CC3)c3ccccc32)c1
InChIInChI=1S/C30H32N2O5S/c1-21-30(26-10-5-6-11-27(26)32(21)20-22-8-7-9-24(18-22)35-2)23-14-16-31(17-15-23)38(33,34)29-19-25(36-3)12-13-28(29)37-4/h5-14,18-19H,15-17,20H2,1-4H3
InChIKeyUBRLTGAXLANMQF-UHFFFAOYSA-N
XLogP5.50
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(4-ethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
CID 53027592
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-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
CID 53027442
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
3-[1-(2,5-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methyl-1H-indole
CID 20867231
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-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
CID 53027411
1-[(4-fluorophenyl)methyl]-2-methyl-3-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
CID 53027410
2-[3-[1-(3,4-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
CID 20867236

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole?
The IUPAC name of 3-[1-(2,5-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole (CID 53027580) is 3-[1-(2,5-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole.
What is the SMILES notation for 3-[1-(2,5-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole?
The canonical SMILES for 3-[1-(2,5-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole is COc1cccc(Cn2c(C)c(C3=CCN(S(=O)(=O)c4cc(OC)ccc4OC)CC3)c3ccccc32)c1.
What is the InChIKey of 3-[1-(2,5-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole?
The InChIKey is UBRLTGAXLANMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5S/c1-21-30(26-10-5-6-11-27(26)32(21)20-22-8-7-9-24(18-22)35-2)23-14-16-31(17-15-23)38(33,34)29-19-25(36-3)12-13-28(29)37-4/h5-14,18-19H,15-17,20H2,1-4H3.
What are the key properties of 3-[1-(2,5-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole?
3-[1-(2,5-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole has a molecular weight of 532.66 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole is sourced from PubChem (CID 53027580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).