1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one

C20H21ClF5NO2 — CID 158276943

IUPAC1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one
SMILESO=C(CCC1(O)CCC(F)(F)CC1)c1cn(CCC(F)(F)F)c2cccc(Cl)c12
InChIInChI=1S/C20H21ClF5NO2/c21-14-2-1-3-15-17(14)13(12-27(15)11-10-20(24,25)26)16(28)4-5-18(29)6-8-19(22,23)9-7-18/h1-3,12,29H,4-11H2
InChIKeyGJSKJQMJXWNHIQ-UHFFFAOYSA-N
MW437.84 g/mol
LogP6.15
Rot. Bonds6

About 1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one

1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one (PubChem CID 158276943) has the molecular formula C20H21ClF5NO2 and a molecular weight of 437.84 g/mol. Its IUPAC name is 1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one.

Molecular Properties

Compound Name1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one
PubChem CID158276943
Molecular FormulaC20H21ClF5NO2
Molecular Weight437.84 g/mol
Exact Mass437.12
IUPAC Name1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one
SMILESO=C(CCC1(O)CCC(F)(F)CC1)c1cn(CCC(F)(F)F)c2cccc(Cl)c12
InChIInChI=1S/C20H21ClF5NO2/c21-14-2-1-3-15-17(14)13(12-27(15)11-10-20(24,25)26)16(28)4-5-18(29)6-8-19(22,23)9-7-18/h1-3,12,29H,4-11H2
InChIKeyGJSKJQMJXWNHIQ-UHFFFAOYSA-N
XLogP6.15
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.84
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one?
The IUPAC name of 1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one (CID 158276943) is 1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one.
What is the SMILES notation for 1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one?
The canonical SMILES for 1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one is O=C(CCC1(O)CCC(F)(F)CC1)c1cn(CCC(F)(F)F)c2cccc(Cl)c12.
What is the InChIKey of 1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one?
The InChIKey is GJSKJQMJXWNHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF5NO2/c21-14-2-1-3-15-17(14)13(12-27(15)11-10-20(24,25)26)16(28)4-5-18(29)6-8-19(22,23)9-7-18/h1-3,12,29H,4-11H2.
What are the key properties of 1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one?
1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one has a molecular weight of 437.84 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one is sourced from PubChem (CID 158276943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).