6-[2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one

C30H34N2O7S — CID 163520255

IUPAC6-[2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
SMILESCOCCCN1C(=O)c2cccc3c(CC(=O)C4CCCCN4S(=O)(=O)c4ccc(OC)c(OC)c4)ccc1c23
InChIInChI=1S/C30H34N2O7S/c1-37-17-7-15-31-25-13-11-20(22-8-6-9-23(29(22)25)30(31)34)18-26(33)24-10-4-5-16-32(24)40(35,36)21-12-14-27(38-2)28(19-21)39-3/h6,8-9,11-14,19,24H,4-5,7,10,15-18H2,1-3H3
InChIKeyDKEXABAULMVRNF-UHFFFAOYSA-N
MW566.68 g/mol
LogP4.21
Rot. Bonds11

About 6-[2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one

6-[2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one (PubChem CID 163520255) has the molecular formula C30H34N2O7S and a molecular weight of 566.68 g/mol. Its IUPAC name is 6-[2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
PubChem CID163520255
Molecular FormulaC30H34N2O7S
Molecular Weight566.68 g/mol
Exact Mass566.21
IUPAC Name6-[2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
SMILESCOCCCN1C(=O)c2cccc3c(CC(=O)C4CCCCN4S(=O)(=O)c4ccc(OC)c(OC)c4)ccc1c23
InChIInChI=1S/C30H34N2O7S/c1-37-17-7-15-31-25-13-11-20(22-8-6-9-23(29(22)25)30(31)34)18-26(33)24-10-4-5-16-32(24)40(35,36)21-12-14-27(38-2)28(19-21)39-3/h6,8-9,11-14,19,24H,4-5,7,10,15-18H2,1-3H3
InChIKeyDKEXABAULMVRNF-UHFFFAOYSA-N
XLogP4.21
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.68
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 163706330
6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
CID 163500149
1-[2-(benzenesulfonyl)ethyl]-6-[2-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-2-yl]-2-oxoethyl]benzo[cd]indol-2-one;1-[2-(benzenesulfonyl)ethyl]-6-[2-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]-2-oxoethyl]benzo[cd]indol-2-one;N-[4-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 163938423
6-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 163914345
6-[2-[1-[4-(4-fluorophenyl)phenyl]sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;6-[2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
CID 163860228
1-(3-methoxypropyl)-6-[2-oxo-2-[1-(2-oxochromen-6-yl)sulfonylpiperidin-3-yl]ethyl]benzo[cd]indol-2-one
CID 163811069
1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 166751071
1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 166950164
6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
CID 163479201
1-(3-methoxypropyl)-6-[2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-2-oxoethyl]benzo[cd]indol-2-one
CID 163431739
1-(3-methoxypropyl)-6-[2-oxo-2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylsulfonyl)piperidin-3-yl]ethyl]benzo[cd]indol-2-one
CID 163503467
6-[2-[1-(4-hydroxyphenyl)sulfonylpiperidin-3-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one;[4-[3-[2-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]acetyl]piperidin-1-yl]sulfonylphenyl] formate;1-(3-methylsulfonylpropyl)-6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]benzo[cd]indol-2-one;thionitrous S-acid
CID 163426046

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?
The IUPAC name of 6-[2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one (CID 163520255) is 6-[2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one.
What is the SMILES notation for 6-[2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?
The canonical SMILES for 6-[2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one is COCCCN1C(=O)c2cccc3c(CC(=O)C4CCCCN4S(=O)(=O)c4ccc(OC)c(OC)c4)ccc1c23.
What is the InChIKey of 6-[2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?
The InChIKey is DKEXABAULMVRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O7S/c1-37-17-7-15-31-25-13-11-20(22-8-6-9-23(29(22)25)30(31)34)18-26(33)24-10-4-5-16-32(24)40(35,36)21-12-14-27(38-2)28(19-21)39-3/h6,8-9,11-14,19,24H,4-5,7,10,15-18H2,1-3H3.
What are the key properties of 6-[2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?
6-[2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one has a molecular weight of 566.68 g/mol, XLogP of 4.21, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one is sourced from PubChem (CID 163520255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).