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

C34H31NO — CID 88529627

IUPAC4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzaldehyde
SMILESCc1ccc(C(=Cc2ccc3c(c2)C2CCCC2N3c2ccc(C=O)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H31NO/c1-23-6-13-27(14-7-23)31(28-15-8-24(2)9-16-28)20-26-12-19-34-32(21-26)30-4-3-5-33(30)35(34)29-17-10-25(22-36)11-18-29/h6-22,30,33H,3-5H2,1-2H3
InChIKeyZSDQSGOTEQKIPP-UHFFFAOYSA-N
MW469.63 g/mol
LogP8.49
Rot. Bonds5

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

4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzaldehyde (PubChem CID 88529627) has the molecular formula C34H31NO and a molecular weight of 469.63 g/mol. Its IUPAC name is 4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzaldehyde.

Molecular Properties

Compound Name4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzaldehyde
PubChem CID88529627
Molecular FormulaC34H31NO
Molecular Weight469.63 g/mol
Exact Mass469.24
IUPAC Name4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzaldehyde
SMILESCc1ccc(C(=Cc2ccc3c(c2)C2CCCC2N3c2ccc(C=O)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H31NO/c1-23-6-13-27(14-7-23)31(28-15-8-24(2)9-16-28)20-26-12-19-34-32(21-26)30-4-3-5-33(30)35(34)29-17-10-25(22-36)11-18-29/h6-22,30,33H,3-5H2,1-2H3
InChIKeyZSDQSGOTEQKIPP-UHFFFAOYSA-N
XLogP8.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzaldehyde?
The IUPAC name of 4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzaldehyde (CID 88529627) is 4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzaldehyde.
What is the SMILES notation for 4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzaldehyde?
The canonical SMILES for 4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzaldehyde is Cc1ccc(C(=Cc2ccc3c(c2)C2CCCC2N3c2ccc(C=O)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzaldehyde?
The InChIKey is ZSDQSGOTEQKIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO/c1-23-6-13-27(14-7-23)31(28-15-8-24(2)9-16-28)20-26-12-19-34-32(21-26)30-4-3-5-33(30)35(34)29-17-10-25(22-36)11-18-29/h6-22,30,33H,3-5H2,1-2H3.
What are the key properties of 4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzaldehyde?
4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzaldehyde has a molecular weight of 469.63 g/mol, XLogP of 8.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzaldehyde is sourced from PubChem (CID 88529627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).