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

C33H31N — CID 58402453

IUPAC4-(3,4-dimethylphenyl)-7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
SMILESCc1ccc(N2c3ccc(C=C(c4ccccc4)c4ccccc4)cc3C3CCCC32)cc1C
InChIInChI=1S/C33H31N/c1-23-16-18-28(20-24(23)2)34-32-15-9-14-29(32)31-22-25(17-19-33(31)34)21-30(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,16-22,29,32H,9,14-15H2,1-2H3
InChIKeyPOWYXRDNNTZMHA-UHFFFAOYSA-N
MW441.62 g/mol
LogP8.68
Rot. Bonds4

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

4-(3,4-dimethylphenyl)-7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole (PubChem CID 58402453) has the molecular formula C33H31N and a molecular weight of 441.62 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
PubChem CID58402453
Molecular FormulaC33H31N
Molecular Weight441.62 g/mol
Exact Mass441.25
IUPAC Name4-(3,4-dimethylphenyl)-7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
SMILESCc1ccc(N2c3ccc(C=C(c4ccccc4)c4ccccc4)cc3C3CCCC32)cc1C
InChIInChI=1S/C33H31N/c1-23-16-18-28(20-24(23)2)34-32-15-9-14-29(32)31-22-25(17-19-33(31)34)21-30(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,16-22,29,32H,9,14-15H2,1-2H3
InChIKeyPOWYXRDNNTZMHA-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 4-(3,4-dimethylphenyl)-7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
The IUPAC name of 4-(3,4-dimethylphenyl)-7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole (CID 58402453) is 4-(3,4-dimethylphenyl)-7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
The canonical SMILES for 4-(3,4-dimethylphenyl)-7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole is Cc1ccc(N2c3ccc(C=C(c4ccccc4)c4ccccc4)cc3C3CCCC32)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
The InChIKey is POWYXRDNNTZMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N/c1-23-16-18-28(20-24(23)2)34-32-15-9-14-29(32)31-22-25(17-19-33(31)34)21-30(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,16-22,29,32H,9,14-15H2,1-2H3.
What are the key properties of 4-(3,4-dimethylphenyl)-7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
4-(3,4-dimethylphenyl)-7-(2,2-diphenylethenyl)-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 4-(3,4-dimethylphenyl)-7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole is sourced from PubChem (CID 58402453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).