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

C73H93Cl3F6N6O8 — CID 157229381

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(O)C1.CC(C)(C)OC(=O)N1CCC(n2cc(C(=O)CCC3CCC(F)(F)CC3)c3c(Cl)cccc32)C1.O=C(CCC1CCC(F)(F)CC1)c1c[nH]c2cccc(Cl)c12.O=C(CCC1CCC(F)(F)CC1)c1cn(C2CCNC2)c2cccc(Cl)c12
InChIInChI=1S/C26H33ClF2N2O3.C21H25ClF2N2O.C17H18ClF2NO.C9H17NO3/c1-25(2,3)34-24(33)30-14-11-18(15-30)31-16-19(23-20(27)5-4-6-21(23)31)22(32)8-7-17-9-12-26(28,29)13-10-17;22-17-2-1-3-18-20(17)16(13-26(18)15-8-11-25-12-15)19(27)5-4-14-6-9-21(23,24)10-7-14;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;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h4-6,16-18H,7-15H2,1-3H3;1-3,13-15,25H,4-12H2;1-3,10-11,21H,4-9H2;7,11H,4-6H2,1-3H3
InChIKeyATXSLPMHDOSGJN-UHFFFAOYSA-N
MW1402.93 g/mol
LogP19.48
Rot. Bonds14

About 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

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 (PubChem CID 157229381) has the molecular formula C73H93Cl3F6N6O8 and a molecular weight of 1402.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157229381
Molecular FormulaC73H93Cl3F6N6O8
Molecular Weight1402.93 g/mol
Exact Mass1400.60
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(O)C1.CC(C)(C)OC(=O)N1CCC(n2cc(C(=O)CCC3CCC(F)(F)CC3)c3c(Cl)cccc32)C1.O=C(CCC1CCC(F)(F)CC1)c1c[nH]c2cccc(Cl)c12.O=C(CCC1CCC(F)(F)CC1)c1cn(C2CCNC2)c2cccc(Cl)c12
InChIInChI=1S/C26H33ClF2N2O3.C21H25ClF2N2O.C17H18ClF2NO.C9H17NO3/c1-25(2,3)34-24(33)30-14-11-18(15-30)31-16-19(23-20(27)5-4-6-21(23)31)22(32)8-7-17-9-12-26(28,29)13-10-17;22-17-2-1-3-18-20(17)16(13-26(18)15-8-11-25-12-15)19(27)5-4-14-6-9-21(23,24)10-7-14;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;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h4-6,16-18H,7-15H2,1-3H3;1-3,13-15,25H,4-12H2;1-3,10-11,21H,4-9H2;7,11H,4-6H2,1-3H3
InChIKeyATXSLPMHDOSGJN-UHFFFAOYSA-N
XLogP19.48
TPSA168.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001402.93
LogP ≤ 519.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

1-[1-(azetidin-3-yl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;tert-butyl 3-[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-chloro-3-(2,2,2-trifluoroacetyl)indol-1-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;4-chloro-1H-indole;1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;4-chloro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine
CID 157241145
4-chloro-N-(2-cyclopentyl-2-hydroxypropyl)-1-(oxolan-2-yl)indole-3-carboxamide;4-chloro-N-[[3-(1,1-difluoroethyl)-1-hydroxycyclohexyl]methyl]-1-(oxolan-3-yl)indole-3-carboxamide;1-[4-chloro-1-(oxolan-3-yl)indol-3-yl]-3-cyclohexylpropan-1-one;1-[4-chloro-1-(oxolan-2-yl)indol-3-yl]-3-(4-fluoro-1-hydroxy-4-methylcyclohexyl)propan-1-one;1-[4-chloro-1-(oxolan-2-yl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one
CID 157496769
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
2-[3-acetyl-5-(3,3,3-trifluoropropanoylamino)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(3,3,3-trifluoropropanoylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 157726565
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
(5R)-5-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]-1-methylpyrrolidin-2-one;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;(5R)-5-(hydroxymethyl)-1-methylpyrrolidin-2-one;methyl (2R)-1-methyl-5-oxopyrrolidine-2-carboxylate;methyl (1S)-3-oxocyclopentane-1-carboxylate;(1S)-3-oxocyclopentane-1-carboxylic acid
CID 157883242
1-O-tert-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;1-[4-chloro-1-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol
CID 157899591
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
N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethyl]-4-chloro-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(3,3-difluorobutyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(2-fluoropropyl)-1-(oxetan-3-yl)indole-3-carboxamide;4-chloro-N-(oxan-3-ylmethyl)-1-(oxetan-3-yl)indole-3-carboxamide
CID 158298456
dipotassium;2-(3-acetylindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;tert-butyl 2-bromoacetate;tert-butyl 2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;oxido formate;2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid;2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone
CID 158313578
tert-butyl (2S)-2-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
CID 158325679

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(O)C1.CC(C)(C)OC(=O)N1CCC(n2cc(C(=O)CCC3CCC(F)(F)CC3)c3c(Cl)cccc32)C1.O=C(CCC1CCC(F)(F)CC1)c1c[nH]c2cccc(Cl)c12.O=C(CCC1CCC(F)(F)CC1)c1cn(C2CCNC2)c2cccc(Cl)c12.
What is the InChIKey of 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?
The InChIKey is ATXSLPMHDOSGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClF2N2O3.C21H25ClF2N2O.C17H18ClF2NO.C9H17NO3/c1-25(2,3)34-24(33)30-14-11-18(15-30)31-16-19(23-20(27)5-4-6-21(23)31)22(32)8-7-17-9-12-26(28,29)13-10-17;22-17-2-1-3-18-20(17)16(13-26(18)15-8-11-25-12-15)19(27)5-4-14-6-9-21(23,24)10-7-14;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;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h4-6,16-18H,7-15H2,1-3H3;1-3,13-15,25H,4-12H2;1-3,10-11,21H,4-9H2;7,11H,4-6H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1402.93 g/mol, XLogP of 19.48, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157229381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).