6-chloro-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde;6-chloro-1H-indole

C24H17Cl2FN2O — CID 159077823

IUPAC6-chloro-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde;6-chloro-1H-indole
SMILESClc1ccc2cc[nH]c2c1.O=Cc1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc12
InChIInChI=1S/C16H11ClFNO.C8H6ClN/c17-13-3-6-15-12(10-20)9-19(16(15)7-13)8-11-1-4-14(18)5-2-11;9-7-2-1-6-3-4-10-8(6)5-7/h1-7,9-10H,8H2;1-5,10H
InChIKeyKALXDXMERUVVJJ-UHFFFAOYSA-N
MW439.32 g/mol
LogP7.12
Rot. Bonds3

About 6-chloro-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde;6-chloro-1H-indole

6-chloro-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde;6-chloro-1H-indole (PubChem CID 159077823) has the molecular formula C24H17Cl2FN2O and a molecular weight of 439.32 g/mol. Its IUPAC name is 6-chloro-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde;6-chloro-1H-indole.

Molecular Properties

Compound Name6-chloro-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde;6-chloro-1H-indole
PubChem CID159077823
Molecular FormulaC24H17Cl2FN2O
Molecular Weight439.32 g/mol
Exact Mass438.07
IUPAC Name6-chloro-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde;6-chloro-1H-indole
SMILESClc1ccc2cc[nH]c2c1.O=Cc1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc12
InChIInChI=1S/C16H11ClFNO.C8H6ClN/c17-13-3-6-15-12(10-20)9-19(16(15)7-13)8-11-1-4-14(18)5-2-11;9-7-2-1-6-3-4-10-8(6)5-7/h1-7,9-10H,8H2;1-5,10H
InChIKeyKALXDXMERUVVJJ-UHFFFAOYSA-N
XLogP7.12
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.32
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde;6-chloro-1H-indole?
The IUPAC name of 6-chloro-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde;6-chloro-1H-indole (CID 159077823) is 6-chloro-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde;6-chloro-1H-indole.
What is the SMILES notation for 6-chloro-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde;6-chloro-1H-indole?
The canonical SMILES for 6-chloro-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde;6-chloro-1H-indole is Clc1ccc2cc[nH]c2c1.O=Cc1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde;6-chloro-1H-indole?
The InChIKey is KALXDXMERUVVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO.C8H6ClN/c17-13-3-6-15-12(10-20)9-19(16(15)7-13)8-11-1-4-14(18)5-2-11;9-7-2-1-6-3-4-10-8(6)5-7/h1-7,9-10H,8H2;1-5,10H.
What are the key properties of 6-chloro-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde;6-chloro-1H-indole?
6-chloro-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde;6-chloro-1H-indole has a molecular weight of 439.32 g/mol, XLogP of 7.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde;6-chloro-1H-indole is sourced from PubChem (CID 159077823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).