3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(3-methyloxolan-3-yl)propanamide

C22H21F3N2O2 — CID 166585788

IUPAC3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(3-methyloxolan-3-yl)propanamide
SMILESCC1(NC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)CCOC1
InChIInChI=1S/C22H21F3N2O2/c1-22(8-9-29-12-22)27-19(28)7-6-16-17-10-15(24)11-18(25)21(17)26-20(16)13-2-4-14(23)5-3-13/h2-5,10-11,26H,6-9,12H2,1H3,(H,27,28)
InChIKeyKEPPYFBNQVHSAC-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.48
Rot. Bonds5

About 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(3-methyloxolan-3-yl)propanamide

3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(3-methyloxolan-3-yl)propanamide (PubChem CID 166585788) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(3-methyloxolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(3-methyloxolan-3-yl)propanamide
PubChem CID166585788
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(3-methyloxolan-3-yl)propanamide
SMILESCC1(NC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)CCOC1
InChIInChI=1S/C22H21F3N2O2/c1-22(8-9-29-12-22)27-19(28)7-6-16-17-10-15(24)11-18(25)21(17)26-20(16)13-2-4-14(23)5-3-13/h2-5,10-11,26H,6-9,12H2,1H3,(H,27,28)
InChIKeyKEPPYFBNQVHSAC-UHFFFAOYSA-N
XLogP4.48
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(3-methyloxolan-3-yl)propanamide?
The IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(3-methyloxolan-3-yl)propanamide (CID 166585788) is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(3-methyloxolan-3-yl)propanamide.
What is the SMILES notation for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(3-methyloxolan-3-yl)propanamide?
The canonical SMILES for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(3-methyloxolan-3-yl)propanamide is CC1(NC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)CCOC1.
What is the InChIKey of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(3-methyloxolan-3-yl)propanamide?
The InChIKey is KEPPYFBNQVHSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-22(8-9-29-12-22)27-19(28)7-6-16-17-10-15(24)11-18(25)21(17)26-20(16)13-2-4-14(23)5-3-13/h2-5,10-11,26H,6-9,12H2,1H3,(H,27,28).
What are the key properties of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(3-methyloxolan-3-yl)propanamide?
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(3-methyloxolan-3-yl)propanamide has a molecular weight of 402.42 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(3-methyloxolan-3-yl)propanamide is sourced from PubChem (CID 166585788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).