3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-[(propan-2-ylamino)methyl]indole-2-carbaldehyde

C28H29FN2O2 — CID 142136084

IUPAC3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-[(propan-2-ylamino)methyl]indole-2-carbaldehyde
SMILESCCOc1ccc(-c2c(C=O)n(Cc3ccc(F)cc3)c3ccc(CNC(C)C)cc23)cc1
InChIInChI=1S/C28H29FN2O2/c1-4-33-24-12-8-22(9-13-24)28-25-15-21(16-30-19(2)3)7-14-26(25)31(27(28)18-32)17-20-5-10-23(29)11-6-20/h5-15,18-19,30H,4,16-17H2,1-3H3
InChIKeyPJPNTDXFGNBQMI-UHFFFAOYSA-N
MW444.55 g/mol
LogP6.20
Rot. Bonds9

About 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-[(propan-2-ylamino)methyl]indole-2-carbaldehyde

3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-[(propan-2-ylamino)methyl]indole-2-carbaldehyde (PubChem CID 142136084) has the molecular formula C28H29FN2O2 and a molecular weight of 444.55 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-[(propan-2-ylamino)methyl]indole-2-carbaldehyde.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-[(propan-2-ylamino)methyl]indole-2-carbaldehyde
PubChem CID142136084
Molecular FormulaC28H29FN2O2
Molecular Weight444.55 g/mol
Exact Mass444.22
IUPAC Name3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-[(propan-2-ylamino)methyl]indole-2-carbaldehyde
SMILESCCOc1ccc(-c2c(C=O)n(Cc3ccc(F)cc3)c3ccc(CNC(C)C)cc23)cc1
InChIInChI=1S/C28H29FN2O2/c1-4-33-24-12-8-22(9-13-24)28-25-15-21(16-30-19(2)3)7-14-26(25)31(27(28)18-32)17-20-5-10-23(29)11-6-20/h5-15,18-19,30H,4,16-17H2,1-3H3
InChIKeyPJPNTDXFGNBQMI-UHFFFAOYSA-N
XLogP6.20
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-[(propan-2-ylamino)methyl]indole-2-carbaldehyde?
The IUPAC name of 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-[(propan-2-ylamino)methyl]indole-2-carbaldehyde (CID 142136084) is 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-[(propan-2-ylamino)methyl]indole-2-carbaldehyde.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-[(propan-2-ylamino)methyl]indole-2-carbaldehyde?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-[(propan-2-ylamino)methyl]indole-2-carbaldehyde is CCOc1ccc(-c2c(C=O)n(Cc3ccc(F)cc3)c3ccc(CNC(C)C)cc23)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-[(propan-2-ylamino)methyl]indole-2-carbaldehyde?
The InChIKey is PJPNTDXFGNBQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O2/c1-4-33-24-12-8-22(9-13-24)28-25-15-21(16-30-19(2)3)7-14-26(25)31(27(28)18-32)17-20-5-10-23(29)11-6-20/h5-15,18-19,30H,4,16-17H2,1-3H3.
What are the key properties of 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-[(propan-2-ylamino)methyl]indole-2-carbaldehyde?
3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-[(propan-2-ylamino)methyl]indole-2-carbaldehyde has a molecular weight of 444.55 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-[(propan-2-ylamino)methyl]indole-2-carbaldehyde is sourced from PubChem (CID 142136084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).