methyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate

C25H25N3O6S2 — CID 166751342

IUPACmethyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate
SMILESCOC(=O)CCN1C(=O)c2cccc3c(NC(=O)C4CCCCN4S(=O)(=O)c4cccs4)ccc1c23
InChIInChI=1S/C25H25N3O6S2/c1-34-21(29)12-14-27-19-11-10-18(16-6-4-7-17(23(16)19)25(27)31)26-24(30)20-8-2-3-13-28(20)36(32,33)22-9-5-15-35-22/h4-7,9-11,15,20H,2-3,8,12-14H2,1H3,(H,26,30)
InChIKeyQOCPLWQFTOBMOP-UHFFFAOYSA-N
MW527.62 g/mol
LogP3.61
Rot. Bonds7

About methyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate

methyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate (PubChem CID 166751342) has the molecular formula C25H25N3O6S2 and a molecular weight of 527.62 g/mol. Its IUPAC name is methyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate
PubChem CID166751342
Molecular FormulaC25H25N3O6S2
Molecular Weight527.62 g/mol
Exact Mass527.12
IUPAC Namemethyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate
SMILESCOC(=O)CCN1C(=O)c2cccc3c(NC(=O)C4CCCCN4S(=O)(=O)c4cccs4)ccc1c23
InChIInChI=1S/C25H25N3O6S2/c1-34-21(29)12-14-27-19-11-10-18(16-6-4-7-17(23(16)19)25(27)31)26-24(30)20-8-2-3-13-28(20)36(32,33)22-9-5-15-35-22/h4-7,9-11,15,20H,2-3,8,12-14H2,1H3,(H,26,30)
InChIKeyQOCPLWQFTOBMOP-UHFFFAOYSA-N
XLogP3.61
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate with MolForge

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Related Compounds

N-[1-[2-(1H-indol-3-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 166751238
1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 166751071
1-(3,4-dimethoxyphenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 163706330
1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 166950164
N-(1-benzyl-2-oxobenzo[cd]indol-6-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 166950168
(2S)-N-(1,2-dihydroacenaphthylen-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7614835
4-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidin-2-yl)methylamino]benzo[cd]indol-1-yl]butanenitrile
CID 166751200
6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)benzo[cd]indol-2-one
CID 163737884
1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide
CID 166751261
N-(2,4-difluorophenyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826422
1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide
CID 166950150
N-(2-methoxyphenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341707

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate?
The IUPAC name of methyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate (CID 166751342) is methyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate?
The canonical SMILES for methyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate is COC(=O)CCN1C(=O)c2cccc3c(NC(=O)C4CCCCN4S(=O)(=O)c4cccs4)ccc1c23.
What is the InChIKey of methyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate?
The InChIKey is QOCPLWQFTOBMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S2/c1-34-21(29)12-14-27-19-11-10-18(16-6-4-7-17(23(16)19)25(27)31)26-24(30)20-8-2-3-13-28(20)36(32,33)22-9-5-15-35-22/h4-7,9-11,15,20H,2-3,8,12-14H2,1H3,(H,26,30).
What are the key properties of methyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate?
methyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate has a molecular weight of 527.62 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate is sourced from PubChem (CID 166751342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).