1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one

C23H29ClF2N2O2 — CID 147183713

IUPAC1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
SMILESCN1CCOC(Cn2cc(C(=O)CCC3CCC(F)(F)CC3)c3c(Cl)cccc32)C1
InChIInChI=1S/C23H29ClF2N2O2/c1-27-11-12-30-17(13-27)14-28-15-18(22-19(24)3-2-4-20(22)28)21(29)6-5-16-7-9-23(25,26)10-8-16/h2-4,15-17H,5-14H2,1H3
InChIKeyCABNPDPLVQLXIS-UHFFFAOYSA-N
MW438.95 g/mol
LogP5.41
Rot. Bonds6

About 1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one

1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one (PubChem CID 147183713) has the molecular formula C23H29ClF2N2O2 and a molecular weight of 438.95 g/mol. Its IUPAC name is 1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one.

Molecular Properties

Compound Name1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
PubChem CID147183713
Molecular FormulaC23H29ClF2N2O2
Molecular Weight438.95 g/mol
Exact Mass438.19
IUPAC Name1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
SMILESCN1CCOC(Cn2cc(C(=O)CCC3CCC(F)(F)CC3)c3c(Cl)cccc32)C1
InChIInChI=1S/C23H29ClF2N2O2/c1-27-11-12-30-17(13-27)14-28-15-18(22-19(24)3-2-4-20(22)28)21(29)6-5-16-7-9-23(25,26)10-8-16/h2-4,15-17H,5-14H2,1H3
InChIKeyCABNPDPLVQLXIS-UHFFFAOYSA-N
XLogP5.41
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.95
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-aminoethyl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
CID 148986421
(5R)-5-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidin-2-one
CID 146747545
1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;ethane
CID 145106764
4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid
CID 121393283
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-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide
CID 121393457
4-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
CID 121393420
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
N-(2,6-dichlorophenyl)-2-[(4-methylmorpholin-2-yl)methylamino]acetamide
CID 78960893
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
2-chloro-6-fluoro-N-[(4-methylmorpholin-2-yl)methyl]benzamide
CID 49094194
N-[[1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]methyl]ethanamine
CID 79171525

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?
The IUPAC name of 1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one (CID 147183713) is 1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one.
What is the SMILES notation for 1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?
The canonical SMILES for 1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one is CN1CCOC(Cn2cc(C(=O)CCC3CCC(F)(F)CC3)c3c(Cl)cccc32)C1.
What is the InChIKey of 1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?
The InChIKey is CABNPDPLVQLXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF2N2O2/c1-27-11-12-30-17(13-27)14-28-15-18(22-19(24)3-2-4-20(22)28)21(29)6-5-16-7-9-23(25,26)10-8-16/h2-4,15-17H,5-14H2,1H3.
What are the key properties of 1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?
1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one has a molecular weight of 438.95 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one is sourced from PubChem (CID 147183713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).