bis(1-[4-chloro-1-(cyclohexylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one);1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;cyclohexylmethanol

C79H106Cl3F6N3O5 — CID 158382575

IUPACbis(1-[4-chloro-1-(cyclohexylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one);1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;cyclohexylmethanol
SMILESO=C(CCC1CCC(F)(F)CC1)c1c[nH]c2cccc(Cl)c12.O=C(CCC1CCC(F)(F)CC1)c1cn(CC2CCCCC2)c2cccc(Cl)c12.O=C(CCC1CCC(F)(F)CC1)c1cn(CC2CCCCC2)c2cccc(Cl)c12.OCC1CCCCC1.OCC1CCCCC1
InChIInChI=1S/2C24H30ClF2NO.C17H18ClF2NO.2C7H14O/c2*25-20-7-4-8-21-23(20)19(16-28(21)15-18-5-2-1-3-6-18)22(29)10-9-17-11-13-24(26,27)14-12-17;18-13-2-1-3-14-16(13)12(10-21-14)15(22)5-4-11-6-8-17(19,20)9-7-11;2*8-6-7-4-2-1-3-5-7/h2*4,7-8,16-18H,1-3,5-6,9-15H2;1-3,10-11,21H,4-9H2;2*7-8H,1-6H2
InChIKeyGVZBKBPCWWNGKF-UHFFFAOYSA-N
MW1398.08 g/mol
LogP24.05
Rot. Bonds18

About bis(1-[4-chloro-1-(cyclohexylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one);1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;cyclohexylmethanol

bis(1-[4-chloro-1-(cyclohexylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one);1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;cyclohexylmethanol (PubChem CID 158382575) has the molecular formula C79H106Cl3F6N3O5 and a molecular weight of 1398.08 g/mol. Its IUPAC name is bis(1-[4-chloro-1-(cyclohexylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one);1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;cyclohexylmethanol.

Molecular Properties

Compound Namebis(1-[4-chloro-1-(cyclohexylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one);1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;cyclohexylmethanol
PubChem CID158382575
Molecular FormulaC79H106Cl3F6N3O5
Molecular Weight1398.08 g/mol
Exact Mass1395.71
IUPAC Namebis(1-[4-chloro-1-(cyclohexylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one);1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;cyclohexylmethanol
SMILESO=C(CCC1CCC(F)(F)CC1)c1c[nH]c2cccc(Cl)c12.O=C(CCC1CCC(F)(F)CC1)c1cn(CC2CCCCC2)c2cccc(Cl)c12.O=C(CCC1CCC(F)(F)CC1)c1cn(CC2CCCCC2)c2cccc(Cl)c12.OCC1CCCCC1.OCC1CCCCC1
InChIInChI=1S/2C24H30ClF2NO.C17H18ClF2NO.2C7H14O/c2*25-20-7-4-8-21-23(20)19(16-28(21)15-18-5-2-1-3-6-18)22(29)10-9-17-11-13-24(26,27)14-12-17;18-13-2-1-3-14-16(13)12(10-21-14)15(22)5-4-11-6-8-17(19,20)9-7-11;2*8-6-7-4-2-1-3-5-7/h2*4,7-8,16-18H,1-3,5-6,9-15H2;1-3,10-11,21H,4-9H2;2*7-8H,1-6H2
InChIKeyGVZBKBPCWWNGKF-UHFFFAOYSA-N
XLogP24.05
TPSA117.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001398.08
LogP ≤ 524.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze bis(1-[4-chloro-1-(cyclohexylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one);1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;cyclohexylmethanol with MolForge

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Related Compounds

4-chloro-N-(4,4-difluoro-8-hydroxyoctyl)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]indole-3-carboxamide
CID 139292254
1-[4-Chloro-1-(pyrrolidin-3-ylmethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one
CID 148362038
1-[4-Chloro-1-(pyrrolidin-2-ylmethyl)indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one
CID 148443748
1-(aminomethyl)-4,4-difluorocyclohexan-1-ol;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroethyl methanesulfonate;hydrochloride
CID 157162278
1-chloro-4-methyl-2-(trifluoromethyl)benzene;4-chloro-3-(trifluoromethyl)aniline;N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(1H-indol-3-yl)-2-oxoethanimidoyl cyanide;1H-indole;3-(1H-indol-3-yl)-3-oxopropanenitrile;hydrochloride
CID 157193151
tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]pyrrolidine-1-carboxylate;tert-butyl 3-hydroxypyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-(4-chloro-1-pyrrolidin-3-ylindol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one
CID 157229381
1-[4-chloro-1-(1,4-dioxan-2-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;2-(iodomethyl)-1,4-dioxane;2-prop-2-enoxyethanol
CID 157547021
tert-butyl 2-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(pyrrolidin-2-ylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;cyclopentylmethanol
CID 157562869
1-(4-Chloro-1-pyrrolidin-3-ylindol-3-yl)-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one
CID 157582663
4-chloro-1-(3,3-difluoropropyl)-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide;4-chloro-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide;1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4-fluoro-1-hydroxy-4-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(3,3,3-trifluoropropyl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one
CID 157803223
4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide;1-[4-chloro-1-[[(2S)-oxolan-2-yl]methyl]indol-3-yl]-3-[(1R)-3,3-difluoro-1-hydroxycyclohexyl]propan-1-one;1-[4-chloro-1-[[(2R)-oxolan-2-yl]methyl]indol-3-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[4-chloro-1-[[(2S)-oxolan-2-yl]methyl]indol-3-yl]-3-(4-fluoro-1-hydroxy-4-methylcyclohexyl)propan-1-one;1-[4-chloro-1-[[(2R)-oxolan-2-yl]methyl]indol-3-yl]-3-(4-fluoro-1-hydroxy-4-methylcyclohexyl)propan-1-one
CID 158234743
1-[1-[[(2S)-1-acetylazetidin-2-yl]methyl]-4-chloroindol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;4-chloro-N-[(3-fluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide
CID 158290753

Frequently Asked Questions

What is the IUPAC name of bis(1-[4-chloro-1-(cyclohexylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one);1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;cyclohexylmethanol?
The IUPAC name of bis(1-[4-chloro-1-(cyclohexylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one);1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;cyclohexylmethanol (CID 158382575) is bis(1-[4-chloro-1-(cyclohexylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one);1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;cyclohexylmethanol.
What is the SMILES notation for bis(1-[4-chloro-1-(cyclohexylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one);1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;cyclohexylmethanol?
The canonical SMILES for bis(1-[4-chloro-1-(cyclohexylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one);1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;cyclohexylmethanol is O=C(CCC1CCC(F)(F)CC1)c1c[nH]c2cccc(Cl)c12.O=C(CCC1CCC(F)(F)CC1)c1cn(CC2CCCCC2)c2cccc(Cl)c12.O=C(CCC1CCC(F)(F)CC1)c1cn(CC2CCCCC2)c2cccc(Cl)c12.OCC1CCCCC1.OCC1CCCCC1.
What is the InChIKey of bis(1-[4-chloro-1-(cyclohexylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one);1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;cyclohexylmethanol?
The InChIKey is GVZBKBPCWWNGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H30ClF2NO.C17H18ClF2NO.2C7H14O/c2*25-20-7-4-8-21-23(20)19(16-28(21)15-18-5-2-1-3-6-18)22(29)10-9-17-11-13-24(26,27)14-12-17;18-13-2-1-3-14-16(13)12(10-21-14)15(22)5-4-11-6-8-17(19,20)9-7-11;2*8-6-7-4-2-1-3-5-7/h2*4,7-8,16-18H,1-3,5-6,9-15H2;1-3,10-11,21H,4-9H2;2*7-8H,1-6H2.
What are the key properties of bis(1-[4-chloro-1-(cyclohexylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one);1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;cyclohexylmethanol?
bis(1-[4-chloro-1-(cyclohexylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one);1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;cyclohexylmethanol has a molecular weight of 1398.08 g/mol, XLogP of 24.05, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[4-chloro-1-(cyclohexylmethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one);1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;cyclohexylmethanol is sourced from PubChem (CID 158382575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).