7-[2,2-bis(4-methylphenyl)ethenyl]-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole

C33H31N — CID 59109521

IUPAC7-[2,2-bis(4-methylphenyl)ethenyl]-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
SMILESCc1ccc(C(=Cc2ccc3c(c2)C2CCCC2N3c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H31N/c1-23-11-16-26(17-12-23)30(27-18-13-24(2)14-19-27)21-25-15-20-33-31(22-25)29-9-6-10-32(29)34(33)28-7-4-3-5-8-28/h3-5,7-8,11-22,29,32H,6,9-10H2,1-2H3
InChIKeyOQHNCINHHUNWMU-UHFFFAOYSA-N
MW441.62 g/mol
LogP8.68
Rot. Bonds4

About 7-[2,2-bis(4-methylphenyl)ethenyl]-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole

7-[2,2-bis(4-methylphenyl)ethenyl]-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole (PubChem CID 59109521) has the molecular formula C33H31N and a molecular weight of 441.62 g/mol. Its IUPAC name is 7-[2,2-bis(4-methylphenyl)ethenyl]-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole.

Molecular Properties

Compound Name7-[2,2-bis(4-methylphenyl)ethenyl]-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
PubChem CID59109521
Molecular FormulaC33H31N
Molecular Weight441.62 g/mol
Exact Mass441.25
IUPAC Name7-[2,2-bis(4-methylphenyl)ethenyl]-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
SMILESCc1ccc(C(=Cc2ccc3c(c2)C2CCCC2N3c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H31N/c1-23-11-16-26(17-12-23)30(27-18-13-24(2)14-19-27)21-25-15-20-33-31(22-25)29-9-6-10-32(29)34(33)28-7-4-3-5-8-28/h3-5,7-8,11-22,29,32H,6,9-10H2,1-2H3
InChIKeyOQHNCINHHUNWMU-UHFFFAOYSA-N
XLogP8.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2,2-bis(4-methylphenyl)ethenyl]-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
The IUPAC name of 7-[2,2-bis(4-methylphenyl)ethenyl]-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole (CID 59109521) is 7-[2,2-bis(4-methylphenyl)ethenyl]-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole.
What is the SMILES notation for 7-[2,2-bis(4-methylphenyl)ethenyl]-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
The canonical SMILES for 7-[2,2-bis(4-methylphenyl)ethenyl]-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole is Cc1ccc(C(=Cc2ccc3c(c2)C2CCCC2N3c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 7-[2,2-bis(4-methylphenyl)ethenyl]-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
The InChIKey is OQHNCINHHUNWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N/c1-23-11-16-26(17-12-23)30(27-18-13-24(2)14-19-27)21-25-15-20-33-31(22-25)29-9-6-10-32(29)34(33)28-7-4-3-5-8-28/h3-5,7-8,11-22,29,32H,6,9-10H2,1-2H3.
What are the key properties of 7-[2,2-bis(4-methylphenyl)ethenyl]-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
7-[2,2-bis(4-methylphenyl)ethenyl]-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole has a molecular weight of 441.62 g/mol, XLogP of 8.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,2-bis(4-methylphenyl)ethenyl]-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole is sourced from PubChem (CID 59109521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).