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

C26H22FNO — CID 163996517

IUPAC4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)C1CCCC1N2c1ccc(/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C26H22FNO/c27-21-11-6-18(7-12-21)4-5-19-8-13-22(14-9-19)28-25-3-1-2-23(25)24-16-20(17-29)10-15-26(24)28/h4-17,23,25H,1-3H2/b5-4+
InChIKeyUFDQQSNOUQGLKP-SNAWJCMRSA-N
MW383.47 g/mol
LogP6.60
Rot. Bonds4

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

4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde (PubChem CID 163996517) has the molecular formula C26H22FNO and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde.

Molecular Properties

Compound Name4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde
PubChem CID163996517
Molecular FormulaC26H22FNO
Molecular Weight383.47 g/mol
Exact Mass383.17
IUPAC Name4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)C1CCCC1N2c1ccc(/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C26H22FNO/c27-21-11-6-18(7-12-21)4-5-19-8-13-22(14-9-19)28-25-3-1-2-23(25)24-16-20(17-29)10-15-26(24)28/h4-17,23,25H,1-3H2/b5-4+
InChIKeyUFDQQSNOUQGLKP-SNAWJCMRSA-N
XLogP6.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.47
LogP ≤ 56.60
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-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde?
The IUPAC name of 4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde (CID 163996517) is 4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde.
What is the SMILES notation for 4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde?
The canonical SMILES for 4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde is O=Cc1ccc2c(c1)C1CCCC1N2c1ccc(/C=C/c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde?
The InChIKey is UFDQQSNOUQGLKP-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H22FNO/c27-21-11-6-18(7-12-21)4-5-19-8-13-22(14-9-19)28-25-3-1-2-23(25)24-16-20(17-29)10-15-26(24)28/h4-17,23,25H,1-3H2/b5-4+.
What are the key properties of 4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde?
4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde has a molecular weight of 383.47 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde is sourced from PubChem (CID 163996517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).