3-chloro-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carbaldehyde

C24H18ClF3N2O2 — CID 87857054

IUPAC3-chloro-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carbaldehyde
SMILESCC(C)Oc1ccc(-c2c(-c3ccc(C(F)(F)F)cn3)ccc3[nH]c(C=O)c(Cl)c23)cc1
InChIInChI=1S/C24H18ClF3N2O2/c1-13(2)32-16-6-3-14(4-7-16)21-17(18-9-5-15(11-29-18)24(26,27)28)8-10-19-22(21)23(25)20(12-31)30-19/h3-13,30H,1-2H3
InChIKeyFVFTUMSDLCIFIJ-UHFFFAOYSA-N
MW458.87 g/mol
LogP7.17
Rot. Bonds5

About 3-chloro-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carbaldehyde

3-chloro-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carbaldehyde (PubChem CID 87857054) has the molecular formula C24H18ClF3N2O2 and a molecular weight of 458.87 g/mol. Its IUPAC name is 3-chloro-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carbaldehyde.

Molecular Properties

Compound Name3-chloro-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carbaldehyde
PubChem CID87857054
Molecular FormulaC24H18ClF3N2O2
Molecular Weight458.87 g/mol
Exact Mass458.10
IUPAC Name3-chloro-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carbaldehyde
SMILESCC(C)Oc1ccc(-c2c(-c3ccc(C(F)(F)F)cn3)ccc3[nH]c(C=O)c(Cl)c23)cc1
InChIInChI=1S/C24H18ClF3N2O2/c1-13(2)32-16-6-3-14(4-7-16)21-17(18-9-5-15(11-29-18)24(26,27)28)8-10-19-22(21)23(25)20(12-31)30-19/h3-13,30H,1-2H3
InChIKeyFVFTUMSDLCIFIJ-UHFFFAOYSA-N
XLogP7.17
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.87
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carbaldehyde?
The IUPAC name of 3-chloro-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carbaldehyde (CID 87857054) is 3-chloro-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carbaldehyde.
What is the SMILES notation for 3-chloro-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carbaldehyde?
The canonical SMILES for 3-chloro-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carbaldehyde is CC(C)Oc1ccc(-c2c(-c3ccc(C(F)(F)F)cn3)ccc3[nH]c(C=O)c(Cl)c23)cc1.
What is the InChIKey of 3-chloro-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carbaldehyde?
The InChIKey is FVFTUMSDLCIFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N2O2/c1-13(2)32-16-6-3-14(4-7-16)21-17(18-9-5-15(11-29-18)24(26,27)28)8-10-19-22(21)23(25)20(12-31)30-19/h3-13,30H,1-2H3.
What are the key properties of 3-chloro-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carbaldehyde?
3-chloro-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carbaldehyde has a molecular weight of 458.87 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carbaldehyde is sourced from PubChem (CID 87857054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).