(5R)-5-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidin-2-one

C22H25ClF2N2O2 — CID 146747545

IUPAC(5R)-5-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](Cn2cc(C(=O)CCC3CCC(F)(F)CC3)c3c(Cl)cccc32)N1
InChIInChI=1S/C22H25ClF2N2O2/c23-17-2-1-3-18-21(17)16(13-27(18)12-15-5-7-20(29)26-15)19(28)6-4-14-8-10-22(24,25)11-9-14/h1-3,13-15H,4-12H2,(H,26,29)/t15-/m1/s1
InChIKeyRMHLMTACCHOCRT-OAHLLOKOSA-N
MW422.90 g/mol
LogP5.36
Rot. Bonds6

About (5R)-5-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidin-2-one

(5R)-5-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidin-2-one (PubChem CID 146747545) has the molecular formula C22H25ClF2N2O2 and a molecular weight of 422.90 g/mol. Its IUPAC name is (5R)-5-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidin-2-one
PubChem CID146747545
Molecular FormulaC22H25ClF2N2O2
Molecular Weight422.90 g/mol
Exact Mass422.16
IUPAC Name(5R)-5-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](Cn2cc(C(=O)CCC3CCC(F)(F)CC3)c3c(Cl)cccc32)N1
InChIInChI=1S/C22H25ClF2N2O2/c23-17-2-1-3-18-21(17)16(13-27(18)12-15-5-7-20(29)26-15)19(28)6-4-14-8-10-22(24,25)11-9-14/h1-3,13-15H,4-12H2,(H,26,29)/t15-/m1/s1
InChIKeyRMHLMTACCHOCRT-OAHLLOKOSA-N
XLogP5.36
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.90
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidin-2-one (CID 146747545) is (5R)-5-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidin-2-one is O=C1CC[C@H](Cn2cc(C(=O)CCC3CCC(F)(F)CC3)c3c(Cl)cccc32)N1.
What is the InChIKey of (5R)-5-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidin-2-one?
The InChIKey is RMHLMTACCHOCRT-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25ClF2N2O2/c23-17-2-1-3-18-21(17)16(13-27(18)12-15-5-7-20(29)26-15)19(28)6-4-14-8-10-22(24,25)11-9-14/h1-3,13-15H,4-12H2,(H,26,29)/t15-/m1/s1.
What are the key properties of (5R)-5-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidin-2-one?
(5R)-5-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidin-2-one has a molecular weight of 422.90 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146747545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).