3,3-bis(1-methyl-2-phenylindol-3-yl)-2H-inden-1-one

C39H30N2O — CID 23528428

IUPAC3,3-bis(1-methyl-2-phenylindol-3-yl)-2H-inden-1-one
SMILESCn1c(-c2ccccc2)c(C2(c3c(-c4ccccc4)n(C)c4ccccc34)CC(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C39H30N2O/c1-40-32-23-13-10-20-29(32)35(37(40)26-15-5-3-6-16-26)39(25-34(42)28-19-9-12-22-31(28)39)36-30-21-11-14-24-33(30)41(2)38(36)27-17-7-4-8-18-27/h3-24H,25H2,1-2H3
InChIKeyOEJBPNAXXWSOIU-UHFFFAOYSA-N
MW542.68 g/mol
LogP8.92
Rot. Bonds4

About 3,3-bis(1-methyl-2-phenylindol-3-yl)-2H-inden-1-one

3,3-bis(1-methyl-2-phenylindol-3-yl)-2H-inden-1-one (PubChem CID 23528428) has the molecular formula C39H30N2O and a molecular weight of 542.68 g/mol. Its IUPAC name is 3,3-bis(1-methyl-2-phenylindol-3-yl)-2H-inden-1-one.

Molecular Properties

Compound Name3,3-bis(1-methyl-2-phenylindol-3-yl)-2H-inden-1-one
PubChem CID23528428
Molecular FormulaC39H30N2O
Molecular Weight542.68 g/mol
Exact Mass542.24
IUPAC Name3,3-bis(1-methyl-2-phenylindol-3-yl)-2H-inden-1-one
SMILESCn1c(-c2ccccc2)c(C2(c3c(-c4ccccc4)n(C)c4ccccc34)CC(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C39H30N2O/c1-40-32-23-13-10-20-29(32)35(37(40)26-15-5-3-6-16-26)39(25-34(42)28-19-9-12-22-31(28)39)36-30-21-11-14-24-33(30)41(2)38(36)27-17-7-4-8-18-27/h3-24H,25H2,1-2H3
InChIKeyOEJBPNAXXWSOIU-UHFFFAOYSA-N
XLogP8.92
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(1-methyl-2-phenylindol-3-yl)-2H-inden-1-one?
The IUPAC name of 3,3-bis(1-methyl-2-phenylindol-3-yl)-2H-inden-1-one (CID 23528428) is 3,3-bis(1-methyl-2-phenylindol-3-yl)-2H-inden-1-one.
What is the SMILES notation for 3,3-bis(1-methyl-2-phenylindol-3-yl)-2H-inden-1-one?
The canonical SMILES for 3,3-bis(1-methyl-2-phenylindol-3-yl)-2H-inden-1-one is Cn1c(-c2ccccc2)c(C2(c3c(-c4ccccc4)n(C)c4ccccc34)CC(=O)c3ccccc32)c2ccccc21.
What is the InChIKey of 3,3-bis(1-methyl-2-phenylindol-3-yl)-2H-inden-1-one?
The InChIKey is OEJBPNAXXWSOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2O/c1-40-32-23-13-10-20-29(32)35(37(40)26-15-5-3-6-16-26)39(25-34(42)28-19-9-12-22-31(28)39)36-30-21-11-14-24-33(30)41(2)38(36)27-17-7-4-8-18-27/h3-24H,25H2,1-2H3.
What are the key properties of 3,3-bis(1-methyl-2-phenylindol-3-yl)-2H-inden-1-one?
3,3-bis(1-methyl-2-phenylindol-3-yl)-2H-inden-1-one has a molecular weight of 542.68 g/mol, XLogP of 8.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(1-methyl-2-phenylindol-3-yl)-2H-inden-1-one is sourced from PubChem (CID 23528428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).