3-(1-benzothiophen-3-yl)-4-(6,7,8,9-tetrahydro-1H-benzo[g]indol-3-yl)pyrrole-2,5-dione;molecular hydrogen

C24H22N2O2S — CID 177060181

IUPAC3-(1-benzothiophen-3-yl)-4-(6,7,8,9-tetrahydro-1H-benzo[g]indol-3-yl)pyrrole-2,5-dione;molecular hydrogen
SMILESO=C1NC(=O)C(c2c[nH]c3c4c(ccc23)CCCC4)=C1c1csc2ccccc12.[H][H].[H][H]
InChIInChI=1S/C24H18N2O2S.2H2/c27-23-20(17-11-25-22-14-6-2-1-5-13(14)9-10-16(17)22)21(24(28)26-23)18-12-29-19-8-4-3-7-15(18)19;;/h3-4,7-12,25H,1-2,5-6H2,(H,26,27,28);2*1H
InChIKeyJUQDPGPREHHFEB-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.32
Rot. Bonds2

About 3-(1-benzothiophen-3-yl)-4-(6,7,8,9-tetrahydro-1H-benzo[g]indol-3-yl)pyrrole-2,5-dione;molecular hydrogen

3-(1-benzothiophen-3-yl)-4-(6,7,8,9-tetrahydro-1H-benzo[g]indol-3-yl)pyrrole-2,5-dione;molecular hydrogen (PubChem CID 177060181) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-4-(6,7,8,9-tetrahydro-1H-benzo[g]indol-3-yl)pyrrole-2,5-dione;molecular hydrogen.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-4-(6,7,8,9-tetrahydro-1H-benzo[g]indol-3-yl)pyrrole-2,5-dione;molecular hydrogen
PubChem CID177060181
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name3-(1-benzothiophen-3-yl)-4-(6,7,8,9-tetrahydro-1H-benzo[g]indol-3-yl)pyrrole-2,5-dione;molecular hydrogen
SMILESO=C1NC(=O)C(c2c[nH]c3c4c(ccc23)CCCC4)=C1c1csc2ccccc12.[H][H].[H][H]
InChIInChI=1S/C24H18N2O2S.2H2/c27-23-20(17-11-25-22-14-6-2-1-5-13(14)9-10-16(17)22)21(24(28)26-23)18-12-29-19-8-4-3-7-15(18)19;;/h3-4,7-12,25H,1-2,5-6H2,(H,26,27,28);2*1H
InChIKeyJUQDPGPREHHFEB-UHFFFAOYSA-N
XLogP5.32
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-(1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-(6-bromo-1H-indol-3-yl)pyrrole-2,5-dione
CID 22556855
3-[(E)-2-nitroethenyl]-6,7,8,9-tetrahydro-1H-benzo[g]indole
CID 12503609
1-(6,7,8,9-tetrahydro-1H-benzo[g]indol-3-yl)propan-2-ylazanium
CID 23267296
3-(1H-indol-3-yl)-4-[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]pyrrole-2,5-dione
CID 150684800
1-(6,7,8,9-tetrahydro-1H-benzo[g]indol-3-yl)propan-2-amine
CID 12503614
3-(cycloheptylideneamino)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 10639498
3-isoquinolin-1-yl-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 141401254
2-(1-benzothiophen-3-yl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 63405510
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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-4-(6,7,8,9-tetrahydro-1H-benzo[g]indol-3-yl)pyrrole-2,5-dione;molecular hydrogen?
The IUPAC name of 3-(1-benzothiophen-3-yl)-4-(6,7,8,9-tetrahydro-1H-benzo[g]indol-3-yl)pyrrole-2,5-dione;molecular hydrogen (CID 177060181) is 3-(1-benzothiophen-3-yl)-4-(6,7,8,9-tetrahydro-1H-benzo[g]indol-3-yl)pyrrole-2,5-dione;molecular hydrogen.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-4-(6,7,8,9-tetrahydro-1H-benzo[g]indol-3-yl)pyrrole-2,5-dione;molecular hydrogen?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-4-(6,7,8,9-tetrahydro-1H-benzo[g]indol-3-yl)pyrrole-2,5-dione;molecular hydrogen is O=C1NC(=O)C(c2c[nH]c3c4c(ccc23)CCCC4)=C1c1csc2ccccc12.[H][H].[H][H].
What is the InChIKey of 3-(1-benzothiophen-3-yl)-4-(6,7,8,9-tetrahydro-1H-benzo[g]indol-3-yl)pyrrole-2,5-dione;molecular hydrogen?
The InChIKey is JUQDPGPREHHFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O2S.2H2/c27-23-20(17-11-25-22-14-6-2-1-5-13(14)9-10-16(17)22)21(24(28)26-23)18-12-29-19-8-4-3-7-15(18)19;;/h3-4,7-12,25H,1-2,5-6H2,(H,26,27,28);2*1H.
What are the key properties of 3-(1-benzothiophen-3-yl)-4-(6,7,8,9-tetrahydro-1H-benzo[g]indol-3-yl)pyrrole-2,5-dione;molecular hydrogen?
3-(1-benzothiophen-3-yl)-4-(6,7,8,9-tetrahydro-1H-benzo[g]indol-3-yl)pyrrole-2,5-dione;molecular hydrogen has a molecular weight of 402.52 g/mol, XLogP of 5.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-4-(6,7,8,9-tetrahydro-1H-benzo[g]indol-3-yl)pyrrole-2,5-dione;molecular hydrogen is sourced from PubChem (CID 177060181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).