2-[3-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone

C28H34ClN3O4S — CID 46256676

IUPAC2-[3-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(c2c(C)n(CC(=O)N3CCCC3)c3ccccc23)CC1
InChIInChI=1S/C28H34ClN3O4S/c1-3-36-25-11-10-22(29)18-26(25)37(34,35)31-16-12-21(13-17-31)28-20(2)32(24-9-5-4-8-23(24)28)19-27(33)30-14-6-7-15-30/h4-5,8-11,18,21H,3,6-7,12-17,19H2,1-2H3
InChIKeyIRDLFCPFOCWQAP-UHFFFAOYSA-N
MW544.12 g/mol
LogP5.19
Rot. Bonds7

About 2-[3-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone

2-[3-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 46256676) has the molecular formula C28H34ClN3O4S and a molecular weight of 544.12 g/mol. Its IUPAC name is 2-[3-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID46256676
Molecular FormulaC28H34ClN3O4S
Molecular Weight544.12 g/mol
Exact Mass543.20
IUPAC Name2-[3-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(c2c(C)n(CC(=O)N3CCCC3)c3ccccc23)CC1
InChIInChI=1S/C28H34ClN3O4S/c1-3-36-25-11-10-22(29)18-26(25)37(34,35)31-16-12-21(13-17-31)28-20(2)32(24-9-5-4-8-23(24)28)19-27(33)30-14-6-7-15-30/h4-5,8-11,18,21H,3,6-7,12-17,19H2,1-2H3
InChIKeyIRDLFCPFOCWQAP-UHFFFAOYSA-N
XLogP5.19
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.12
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
CID 46256673
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-4-carboxamide
CID 3161705
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 43874930
(3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 9003807
2-(4-chloro-2-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 92647753
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 6492332
1-(azepan-1-yl)-2-(4-chloro-2-morpholin-4-ylsulfonylphenoxy)ethanone
CID 30147236
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(1S)-1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 28551537
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole
CID 46323086
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(2S)-1-methoxypropan-2-yl]piperidine-4-carboxamide
CID 7248375
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-4-carboxamide
CID 28550390
(3S)-N-[(2R)-butan-2-yl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 9003818

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone (CID 46256676) is 2-[3-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone is CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(c2c(C)n(CC(=O)N3CCCC3)c3ccccc23)CC1.
What is the InChIKey of 2-[3-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is IRDLFCPFOCWQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O4S/c1-3-36-25-11-10-22(29)18-26(25)37(34,35)31-16-12-21(13-17-31)28-20(2)32(24-9-5-4-8-23(24)28)19-27(33)30-14-6-7-15-30/h4-5,8-11,18,21H,3,6-7,12-17,19H2,1-2H3.
What are the key properties of 2-[3-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[3-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 544.12 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 46256676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).