(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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Related Compounds

1-[1-(2-aminoethyl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
CID 148986421
1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
CID 147183713
1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one
CID 158276943
4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide
CID 121393388
1-(2-azaspiro[3.3]heptan-6-yl)-4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;1-[4-chloro-1-(1-cyclopropylazetidin-3-yl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(piperidin-2-ylmethyl)indole-3-carboxamide;1-[4-chloro-1-[(1-methylpyrrolidin-2-yl)methyl]indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one
CID 160632943
4-chloro-1-(piperidin-3-ylmethyl)indole-3-carboxamide
CID 145106745
3-bromooxetane;4-chloro-1H-indole;4-chloro-1-(oxetan-3-yl)indole;4-chloro-1-(oxetan-3-yl)indole-3-carboxylic acid;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(oxetan-3-yl)indol-3-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 161390721
4-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide
CID 121393457
4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
CID 121393434
4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide
CID 121393263
(5S)-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolidin-2-one
CID 67157820
4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid
CID 121393283

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).