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

C31H27N — CID 20640981

IUPAC7-(2,2-diphenylethenyl)-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccc2c(c1)C1CCCC1N2c1ccccc1
InChIInChI=1S/C31H27N/c1-4-11-24(12-5-1)28(25-13-6-2-7-14-25)21-23-19-20-31-29(22-23)27-17-10-18-30(27)32(31)26-15-8-3-9-16-26/h1-9,11-16,19-22,27,30H,10,17-18H2
InChIKeyKHSAHMCGJDNDEG-UHFFFAOYSA-N
MW413.56 g/mol
LogP8.06
Rot. Bonds4

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

7-(2,2-diphenylethenyl)-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole (PubChem CID 20640981) has the molecular formula C31H27N and a molecular weight of 413.56 g/mol. Its IUPAC name is 7-(2,2-diphenylethenyl)-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole.

Molecular Properties

Compound Name7-(2,2-diphenylethenyl)-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
PubChem CID20640981
Molecular FormulaC31H27N
Molecular Weight413.56 g/mol
Exact Mass413.21
IUPAC Name7-(2,2-diphenylethenyl)-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccc2c(c1)C1CCCC1N2c1ccccc1
InChIInChI=1S/C31H27N/c1-4-11-24(12-5-1)28(25-13-6-2-7-14-25)21-23-19-20-31-29(22-23)27-17-10-18-30(27)32(31)26-15-8-3-9-16-26/h1-9,11-16,19-22,27,30H,10,17-18H2
InChIKeyKHSAHMCGJDNDEG-UHFFFAOYSA-N
XLogP8.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 58.06
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-diphenylethenyl)-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
The IUPAC name of 7-(2,2-diphenylethenyl)-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole (CID 20640981) is 7-(2,2-diphenylethenyl)-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole.
What is the SMILES notation for 7-(2,2-diphenylethenyl)-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
The canonical SMILES for 7-(2,2-diphenylethenyl)-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole is C(=C(c1ccccc1)c1ccccc1)c1ccc2c(c1)C1CCCC1N2c1ccccc1.
What is the InChIKey of 7-(2,2-diphenylethenyl)-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
The InChIKey is KHSAHMCGJDNDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N/c1-4-11-24(12-5-1)28(25-13-6-2-7-14-25)21-23-19-20-31-29(22-23)27-17-10-18-30(27)32(31)26-15-8-3-9-16-26/h1-9,11-16,19-22,27,30H,10,17-18H2.
What are the key properties of 7-(2,2-diphenylethenyl)-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
7-(2,2-diphenylethenyl)-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole has a molecular weight of 413.56 g/mol, XLogP of 8.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-diphenylethenyl)-4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole is sourced from PubChem (CID 20640981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).