4,5-dichloro-N-[3-(2-fluoro-4-formylphenyl)oxolan-3-yl]-1-methylindole-2-carboxamide

C21H17Cl2FN2O3 — CID 145367445

IUPAC4,5-dichloro-N-[3-(2-fluoro-4-formylphenyl)oxolan-3-yl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NC2(c3ccc(C=O)cc3F)CCOC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C21H17Cl2FN2O3/c1-26-17-5-4-15(22)19(23)13(17)9-18(26)20(28)25-21(6-7-29-11-21)14-3-2-12(10-27)8-16(14)24/h2-5,8-10H,6-7,11H2,1H3,(H,25,28)
InChIKeyTZCIQKTVSIXDMI-UHFFFAOYSA-N
MW435.28 g/mol
LogP4.48
Rot. Bonds4

About 4,5-dichloro-N-[3-(2-fluoro-4-formylphenyl)oxolan-3-yl]-1-methylindole-2-carboxamide

4,5-dichloro-N-[3-(2-fluoro-4-formylphenyl)oxolan-3-yl]-1-methylindole-2-carboxamide (PubChem CID 145367445) has the molecular formula C21H17Cl2FN2O3 and a molecular weight of 435.28 g/mol. Its IUPAC name is 4,5-dichloro-N-[3-(2-fluoro-4-formylphenyl)oxolan-3-yl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[3-(2-fluoro-4-formylphenyl)oxolan-3-yl]-1-methylindole-2-carboxamide
PubChem CID145367445
Molecular FormulaC21H17Cl2FN2O3
Molecular Weight435.28 g/mol
Exact Mass434.06
IUPAC Name4,5-dichloro-N-[3-(2-fluoro-4-formylphenyl)oxolan-3-yl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NC2(c3ccc(C=O)cc3F)CCOC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C21H17Cl2FN2O3/c1-26-17-5-4-15(22)19(23)13(17)9-18(26)20(28)25-21(6-7-29-11-21)14-3-2-12(10-27)8-16(14)24/h2-5,8-10H,6-7,11H2,1H3,(H,25,28)
InChIKeyTZCIQKTVSIXDMI-UHFFFAOYSA-N
XLogP4.48
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,5-dichloro-N-[3-(2-fluoro-4-formylphenyl)oxolan-3-yl]-1-methylindole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[3-(2-fluoro-4-formylphenyl)oxolan-3-yl]-1-methylindole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-[3-(2-fluoro-4-formylphenyl)oxolan-3-yl]-1-methylindole-2-carboxamide (CID 145367445) is 4,5-dichloro-N-[3-(2-fluoro-4-formylphenyl)oxolan-3-yl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[3-(2-fluoro-4-formylphenyl)oxolan-3-yl]-1-methylindole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[3-(2-fluoro-4-formylphenyl)oxolan-3-yl]-1-methylindole-2-carboxamide is Cn1c(C(=O)NC2(c3ccc(C=O)cc3F)CCOC2)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 4,5-dichloro-N-[3-(2-fluoro-4-formylphenyl)oxolan-3-yl]-1-methylindole-2-carboxamide?
The InChIKey is TZCIQKTVSIXDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN2O3/c1-26-17-5-4-15(22)19(23)13(17)9-18(26)20(28)25-21(6-7-29-11-21)14-3-2-12(10-27)8-16(14)24/h2-5,8-10H,6-7,11H2,1H3,(H,25,28).
What are the key properties of 4,5-dichloro-N-[3-(2-fluoro-4-formylphenyl)oxolan-3-yl]-1-methylindole-2-carboxamide?
4,5-dichloro-N-[3-(2-fluoro-4-formylphenyl)oxolan-3-yl]-1-methylindole-2-carboxamide has a molecular weight of 435.28 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[3-(2-fluoro-4-formylphenyl)oxolan-3-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 145367445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).