1-propan-2-yl-5-(2,3,4-trifluorophenyl)indole-3-carbaldehyde

C18H14F3NO — CID 86685273

IUPAC1-propan-2-yl-5-(2,3,4-trifluorophenyl)indole-3-carbaldehyde
SMILESCC(C)n1cc(C=O)c2cc(-c3ccc(F)c(F)c3F)ccc21
InChIInChI=1S/C18H14F3NO/c1-10(2)22-8-12(9-23)14-7-11(3-6-16(14)22)13-4-5-15(19)18(21)17(13)20/h3-10H,1-2H3
InChIKeyLIHNRKVGYNNCMM-UHFFFAOYSA-N
MW317.31 g/mol
LogP5.12
Rot. Bonds3

About 1-propan-2-yl-5-(2,3,4-trifluorophenyl)indole-3-carbaldehyde

1-propan-2-yl-5-(2,3,4-trifluorophenyl)indole-3-carbaldehyde (PubChem CID 86685273) has the molecular formula C18H14F3NO and a molecular weight of 317.31 g/mol. Its IUPAC name is 1-propan-2-yl-5-(2,3,4-trifluorophenyl)indole-3-carbaldehyde.

Molecular Properties

Compound Name1-propan-2-yl-5-(2,3,4-trifluorophenyl)indole-3-carbaldehyde
PubChem CID86685273
Molecular FormulaC18H14F3NO
Molecular Weight317.31 g/mol
Exact Mass317.10
IUPAC Name1-propan-2-yl-5-(2,3,4-trifluorophenyl)indole-3-carbaldehyde
SMILESCC(C)n1cc(C=O)c2cc(-c3ccc(F)c(F)c3F)ccc21
InChIInChI=1S/C18H14F3NO/c1-10(2)22-8-12(9-23)14-7-11(3-6-16(14)22)13-4-5-15(19)18(21)17(13)20/h3-10H,1-2H3
InChIKeyLIHNRKVGYNNCMM-UHFFFAOYSA-N
XLogP5.12
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.31
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-5-(2,3,4-trifluorophenyl)indole-3-carbaldehyde?
The IUPAC name of 1-propan-2-yl-5-(2,3,4-trifluorophenyl)indole-3-carbaldehyde (CID 86685273) is 1-propan-2-yl-5-(2,3,4-trifluorophenyl)indole-3-carbaldehyde.
What is the SMILES notation for 1-propan-2-yl-5-(2,3,4-trifluorophenyl)indole-3-carbaldehyde?
The canonical SMILES for 1-propan-2-yl-5-(2,3,4-trifluorophenyl)indole-3-carbaldehyde is CC(C)n1cc(C=O)c2cc(-c3ccc(F)c(F)c3F)ccc21.
What is the InChIKey of 1-propan-2-yl-5-(2,3,4-trifluorophenyl)indole-3-carbaldehyde?
The InChIKey is LIHNRKVGYNNCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO/c1-10(2)22-8-12(9-23)14-7-11(3-6-16(14)22)13-4-5-15(19)18(21)17(13)20/h3-10H,1-2H3.
What are the key properties of 1-propan-2-yl-5-(2,3,4-trifluorophenyl)indole-3-carbaldehyde?
1-propan-2-yl-5-(2,3,4-trifluorophenyl)indole-3-carbaldehyde has a molecular weight of 317.31 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-5-(2,3,4-trifluorophenyl)indole-3-carbaldehyde is sourced from PubChem (CID 86685273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).