2-(2-methoxyphenyl)-10-(4-methylphenyl)-1-sulfanylidene-3a,4,9,10-tetrahydroindolizino[6,7-b]indol-3-one

C28H24N2O2S — CID 17118340

IUPAC2-(2-methoxyphenyl)-10-(4-methylphenyl)-1-sulfanylidene-3a,4,9,10-tetrahydroindolizino[6,7-b]indol-3-one
SMILESCOc1ccccc1C1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc(C)cc3)N2C1=S
InChIInChI=1S/C28H24N2O2S/c1-16-11-13-17(14-12-16)26-25-20(18-7-3-5-9-21(18)29-25)15-22-27(31)24(28(33)30(22)26)19-8-4-6-10-23(19)32-2/h3-14,22,24,26,29H,15H2,1-2H3
InChIKeyCBEMFFIPAARHSN-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.49
Rot. Bonds3

About 2-(2-methoxyphenyl)-10-(4-methylphenyl)-1-sulfanylidene-3a,4,9,10-tetrahydroindolizino[6,7-b]indol-3-one

2-(2-methoxyphenyl)-10-(4-methylphenyl)-1-sulfanylidene-3a,4,9,10-tetrahydroindolizino[6,7-b]indol-3-one (PubChem CID 17118340) has the molecular formula C28H24N2O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-10-(4-methylphenyl)-1-sulfanylidene-3a,4,9,10-tetrahydroindolizino[6,7-b]indol-3-one.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-10-(4-methylphenyl)-1-sulfanylidene-3a,4,9,10-tetrahydroindolizino[6,7-b]indol-3-one
PubChem CID17118340
Molecular FormulaC28H24N2O2S
Molecular Weight452.58 g/mol
Exact Mass452.16
IUPAC Name2-(2-methoxyphenyl)-10-(4-methylphenyl)-1-sulfanylidene-3a,4,9,10-tetrahydroindolizino[6,7-b]indol-3-one
SMILESCOc1ccccc1C1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc(C)cc3)N2C1=S
InChIInChI=1S/C28H24N2O2S/c1-16-11-13-17(14-12-16)26-25-20(18-7-3-5-9-21(18)29-25)15-22-27(31)24(28(33)30(22)26)19-8-4-6-10-23(19)32-2/h3-14,22,24,26,29H,15H2,1-2H3
InChIKeyCBEMFFIPAARHSN-UHFFFAOYSA-N
XLogP5.49
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-10-(4-methylphenyl)-1-sulfanylidene-3a,4,9,10-tetrahydroindolizino[6,7-b]indol-3-one?
The IUPAC name of 2-(2-methoxyphenyl)-10-(4-methylphenyl)-1-sulfanylidene-3a,4,9,10-tetrahydroindolizino[6,7-b]indol-3-one (CID 17118340) is 2-(2-methoxyphenyl)-10-(4-methylphenyl)-1-sulfanylidene-3a,4,9,10-tetrahydroindolizino[6,7-b]indol-3-one.
What is the SMILES notation for 2-(2-methoxyphenyl)-10-(4-methylphenyl)-1-sulfanylidene-3a,4,9,10-tetrahydroindolizino[6,7-b]indol-3-one?
The canonical SMILES for 2-(2-methoxyphenyl)-10-(4-methylphenyl)-1-sulfanylidene-3a,4,9,10-tetrahydroindolizino[6,7-b]indol-3-one is COc1ccccc1C1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc(C)cc3)N2C1=S.
What is the InChIKey of 2-(2-methoxyphenyl)-10-(4-methylphenyl)-1-sulfanylidene-3a,4,9,10-tetrahydroindolizino[6,7-b]indol-3-one?
The InChIKey is CBEMFFIPAARHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2S/c1-16-11-13-17(14-12-16)26-25-20(18-7-3-5-9-21(18)29-25)15-22-27(31)24(28(33)30(22)26)19-8-4-6-10-23(19)32-2/h3-14,22,24,26,29H,15H2,1-2H3.
What are the key properties of 2-(2-methoxyphenyl)-10-(4-methylphenyl)-1-sulfanylidene-3a,4,9,10-tetrahydroindolizino[6,7-b]indol-3-one?
2-(2-methoxyphenyl)-10-(4-methylphenyl)-1-sulfanylidene-3a,4,9,10-tetrahydroindolizino[6,7-b]indol-3-one has a molecular weight of 452.58 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-10-(4-methylphenyl)-1-sulfanylidene-3a,4,9,10-tetrahydroindolizino[6,7-b]indol-3-one is sourced from PubChem (CID 17118340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).