2-[3-[1-(3,4-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone

C28H33N3O5S — CID 20867236

IUPAC2-[3-[1-(3,4-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(S(=O)(=O)N2CC=C(c3c(C)n(CC(=O)N4CCCC4)c4ccccc34)CC2)cc1OC
InChIInChI=1S/C28H33N3O5S/c1-20-28(23-8-4-5-9-24(23)31(20)19-27(32)29-14-6-7-15-29)21-12-16-30(17-13-21)37(33,34)22-10-11-25(35-2)26(18-22)36-3/h4-5,8-12,18H,6-7,13-17,19H2,1-3H3
InChIKeyOIZPYQDZVHGLHK-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.07
Rot. Bonds7

About 2-[3-[1-(3,4-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone

2-[3-[1-(3,4-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 20867236) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[3-[1-(3,4-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[1-(3,4-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID20867236
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Name2-[3-[1-(3,4-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(S(=O)(=O)N2CC=C(c3c(C)n(CC(=O)N4CCCC4)c4ccccc34)CC2)cc1OC
InChIInChI=1S/C28H33N3O5S/c1-20-28(23-8-4-5-9-24(23)31(20)19-27(32)29-14-6-7-15-29)21-12-16-30(17-13-21)37(33,34)22-10-11-25(35-2)26(18-22)36-3/h4-5,8-12,18H,6-7,13-17,19H2,1-3H3
InChIKeyOIZPYQDZVHGLHK-UHFFFAOYSA-N
XLogP4.07
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
CID 20867233
1-[(4-chlorophenyl)methyl]-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindole
CID 53027442
3-[1-(4-ethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-[(3-methoxyphenyl)methyl]-2-methylindole
CID 53027592
3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 27852651
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]indole
CID 53027610
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
3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 22110328
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole
CID 53027512
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
10-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one
CID 16609883
2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
CID 46256673

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(3,4-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-[1-(3,4-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone (CID 20867236) is 2-[3-[1-(3,4-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-[1-(3,4-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-[1-(3,4-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone is COc1ccc(S(=O)(=O)N2CC=C(c3c(C)n(CC(=O)N4CCCC4)c4ccccc34)CC2)cc1OC.
What is the InChIKey of 2-[3-[1-(3,4-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is OIZPYQDZVHGLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-20-28(23-8-4-5-9-24(23)31(20)19-27(32)29-14-6-7-15-29)21-12-16-30(17-13-21)37(33,34)22-10-11-25(35-2)26(18-22)36-3/h4-5,8-12,18H,6-7,13-17,19H2,1-3H3.
What are the key properties of 2-[3-[1-(3,4-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[3-[1-(3,4-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 523.66 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(3,4-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 20867236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).