N-[1-[2-(1H-indol-3-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide

C31H28N4O4S2 — CID 166751238

IUPACN-[1-[2-(1H-indol-3-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
SMILESO=C(Nc1ccc2c3c(cccc13)C(=O)N2CCc1c[nH]c2ccccc12)C1CCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C31H28N4O4S2/c36-30(27-11-3-4-16-35(27)41(38,39)28-12-6-18-40-28)33-25-13-14-26-29-22(25)8-5-9-23(29)31(37)34(26)17-15-20-19-32-24-10-2-1-7-21(20)24/h1-2,5-10,12-14,18-19,27,32H,3-4,11,15-17H2,(H,33,36)
InChIKeyXTNRIPWFZZLASM-UHFFFAOYSA-N
MW584.72 g/mol
LogP5.77
Rot. Bonds7

About N-[1-[2-(1H-indol-3-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide

N-[1-[2-(1H-indol-3-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide (PubChem CID 166751238) has the molecular formula C31H28N4O4S2 and a molecular weight of 584.72 g/mol. Its IUPAC name is N-[1-[2-(1H-indol-3-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(1H-indol-3-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
PubChem CID166751238
Molecular FormulaC31H28N4O4S2
Molecular Weight584.72 g/mol
Exact Mass584.16
IUPAC NameN-[1-[2-(1H-indol-3-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
SMILESO=C(Nc1ccc2c3c(cccc13)C(=O)N2CCc1c[nH]c2ccccc12)C1CCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C31H28N4O4S2/c36-30(27-11-3-4-16-35(27)41(38,39)28-12-6-18-40-28)33-25-13-14-26-29-22(25)8-5-9-23(29)31(37)34(26)17-15-20-19-32-24-10-2-1-7-21(20)24/h1-2,5-10,12-14,18-19,27,32H,3-4,11,15-17H2,(H,33,36)
InChIKeyXTNRIPWFZZLASM-UHFFFAOYSA-N
XLogP5.77
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-fluorophenyl)phenyl]sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 166950164
1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 166751071
(2S)-N-(1,2-dihydroacenaphthylen-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7614835
1-(3,4-dimethoxyphenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 163706330
6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)benzo[cd]indol-2-one
CID 163737884
4-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidin-2-yl)methylamino]benzo[cd]indol-1-yl]butanenitrile
CID 166751200
(2S)-1-(benzenesulfonyl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide
CID 35769793
N-(2,4-difluorophenyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826422
(2R)-N-[2-(1H-benzimidazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 41397880
N-(1,3-dioxoisoindol-5-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826406
N-(2-methoxyphenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341707
6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
CID 163500149

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1H-indol-3-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?
The IUPAC name of N-[1-[2-(1H-indol-3-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide (CID 166751238) is N-[1-[2-(1H-indol-3-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide.
What is the SMILES notation for N-[1-[2-(1H-indol-3-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?
The canonical SMILES for N-[1-[2-(1H-indol-3-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide is O=C(Nc1ccc2c3c(cccc13)C(=O)N2CCc1c[nH]c2ccccc12)C1CCCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of N-[1-[2-(1H-indol-3-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?
The InChIKey is XTNRIPWFZZLASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O4S2/c36-30(27-11-3-4-16-35(27)41(38,39)28-12-6-18-40-28)33-25-13-14-26-29-22(25)8-5-9-23(29)31(37)34(26)17-15-20-19-32-24-10-2-1-7-21(20)24/h1-2,5-10,12-14,18-19,27,32H,3-4,11,15-17H2,(H,33,36).
What are the key properties of N-[1-[2-(1H-indol-3-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?
N-[1-[2-(1H-indol-3-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide has a molecular weight of 584.72 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1H-indol-3-yl)ethyl]-2-oxobenzo[cd]indol-6-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 166751238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).