tert-butyl acetate;1-[3-cyclohexyl-2-[2-[3-(1,1-difluoroethoxy)phenyl]-5-methylquinolin-6-yl]-1-propylindol-6-yl]ethanone;1-(1-methylcyclopentyl)ethanone;(E)-3-phenylprop-2-enal

C60H72F2N2O6 — CID 143615756

IUPACtert-butyl acetate;1-[3-cyclohexyl-2-[2-[3-(1,1-difluoroethoxy)phenyl]-5-methylquinolin-6-yl]-1-propylindol-6-yl]ethanone;1-(1-methylcyclopentyl)ethanone;(E)-3-phenylprop-2-enal
SMILESCC(=O)C1(C)CCCC1.CC(=O)OC(C)(C)C.CCCn1c(-c2ccc3nc(-c4cccc(OC(C)(F)F)c4)ccc3c2C)c(C2CCCCC2)c2ccc(C(C)=O)cc21.O=C/C=C/c1ccccc1
InChIInChI=1S/C37H38F2N2O2.C9H8O.C8H14O.C6H12O2/c1-5-20-41-34-22-26(24(3)42)14-15-31(34)35(25-10-7-6-8-11-25)36(41)30-17-19-33-29(23(30)2)16-18-32(40-33)27-12-9-13-28(21-27)43-37(4,38)39;10-8-4-7-9-5-2-1-3-6-9;1-7(9)8(2)5-3-4-6-8;1-5(7)8-6(2,3)4/h9,12-19,21-22,25H,5-8,10-11,20H2,1-4H3;1-8H;3-6H2,1-2H3;1-4H3/b;7-4+;;
InChIKeyGHOQDRZCYHEOOC-SYVOYJLJSA-N
MW955.24 g/mol
LogP15.89
Rot. Bonds11

About tert-butyl acetate;1-[3-cyclohexyl-2-[2-[3-(1,1-difluoroethoxy)phenyl]-5-methylquinolin-6-yl]-1-propylindol-6-yl]ethanone;1-(1-methylcyclopentyl)ethanone;(E)-3-phenylprop-2-enal

tert-butyl acetate;1-[3-cyclohexyl-2-[2-[3-(1,1-difluoroethoxy)phenyl]-5-methylquinolin-6-yl]-1-propylindol-6-yl]ethanone;1-(1-methylcyclopentyl)ethanone;(E)-3-phenylprop-2-enal (PubChem CID 143615756) has the molecular formula C60H72F2N2O6 and a molecular weight of 955.24 g/mol. Its IUPAC name is tert-butyl acetate;1-[3-cyclohexyl-2-[2-[3-(1,1-difluoroethoxy)phenyl]-5-methylquinolin-6-yl]-1-propylindol-6-yl]ethanone;1-(1-methylcyclopentyl)ethanone;(E)-3-phenylprop-2-enal.

Molecular Properties

Compound Nametert-butyl acetate;1-[3-cyclohexyl-2-[2-[3-(1,1-difluoroethoxy)phenyl]-5-methylquinolin-6-yl]-1-propylindol-6-yl]ethanone;1-(1-methylcyclopentyl)ethanone;(E)-3-phenylprop-2-enal
PubChem CID143615756
Molecular FormulaC60H72F2N2O6
Molecular Weight955.24 g/mol
Exact Mass954.54
IUPAC Nametert-butyl acetate;1-[3-cyclohexyl-2-[2-[3-(1,1-difluoroethoxy)phenyl]-5-methylquinolin-6-yl]-1-propylindol-6-yl]ethanone;1-(1-methylcyclopentyl)ethanone;(E)-3-phenylprop-2-enal
SMILESCC(=O)C1(C)CCCC1.CC(=O)OC(C)(C)C.CCCn1c(-c2ccc3nc(-c4cccc(OC(C)(F)F)c4)ccc3c2C)c(C2CCCCC2)c2ccc(C(C)=O)cc21.O=C/C=C/c1ccccc1
InChIInChI=1S/C37H38F2N2O2.C9H8O.C8H14O.C6H12O2/c1-5-20-41-34-22-26(24(3)42)14-15-31(34)35(25-10-7-6-8-11-25)36(41)30-17-19-33-29(23(30)2)16-18-32(40-33)27-12-9-13-28(21-27)43-37(4,38)39;10-8-4-7-9-5-2-1-3-6-9;1-7(9)8(2)5-3-4-6-8;1-5(7)8-6(2,3)4/h9,12-19,21-22,25H,5-8,10-11,20H2,1-4H3;1-8H;3-6H2,1-2H3;1-4H3/b;7-4+;;
InChIKeyGHOQDRZCYHEOOC-SYVOYJLJSA-N
XLogP15.89
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.24
LogP ≤ 515.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl acetate;1-[3-cyclohexyl-2-[2-[3-(1,1-difluoroethoxy)phenyl]-5-methylquinolin-6-yl]-1-propylindol-6-yl]ethanone;1-(1-methylcyclopentyl)ethanone;(E)-3-phenylprop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-[2-[3-(trifluoromethoxy)phenyl]quinolin-6-yl]indole-6-carboxylic acid
CID 11607109
3-Cyclohexyl-2-[2-(2-fluoro-5-methoxy-phenyl)-quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indole-6-carboxylic acid
CID 11643020
3-[3-(3,3-Dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
CID 18947625
3-Cyclohexyl-13-[2-(1-ethylpiperidin-3-yl)ethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 25266708
3-Cyclohexyl-20-[3-(trifluoromethoxy)phenyl]-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid
CID 25270217
3-Cyclohexyl-13-(2-piperidin-1-ylethyl)-18-[3-(trifluoromethoxy)phenyl]-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 25271250
[(E)-1-[9-ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] propanoate
CID 59012251
3-Cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 59664803
3-Cyclohexyl-17-[3-(trifluoromethoxy)phenyl]-10,18-diazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
CID 59664807
3-Cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-[3-(trifluoromethoxy)phenyl]-10,13-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 59664876
3-Cyclohexyl-18-[3-(trifluoromethoxy)phenyl]-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 59664997
13-cyclohexyl-3-methoxy-6-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 66828037

Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;1-[3-cyclohexyl-2-[2-[3-(1,1-difluoroethoxy)phenyl]-5-methylquinolin-6-yl]-1-propylindol-6-yl]ethanone;1-(1-methylcyclopentyl)ethanone;(E)-3-phenylprop-2-enal?
The IUPAC name of tert-butyl acetate;1-[3-cyclohexyl-2-[2-[3-(1,1-difluoroethoxy)phenyl]-5-methylquinolin-6-yl]-1-propylindol-6-yl]ethanone;1-(1-methylcyclopentyl)ethanone;(E)-3-phenylprop-2-enal (CID 143615756) is tert-butyl acetate;1-[3-cyclohexyl-2-[2-[3-(1,1-difluoroethoxy)phenyl]-5-methylquinolin-6-yl]-1-propylindol-6-yl]ethanone;1-(1-methylcyclopentyl)ethanone;(E)-3-phenylprop-2-enal.
What is the SMILES notation for tert-butyl acetate;1-[3-cyclohexyl-2-[2-[3-(1,1-difluoroethoxy)phenyl]-5-methylquinolin-6-yl]-1-propylindol-6-yl]ethanone;1-(1-methylcyclopentyl)ethanone;(E)-3-phenylprop-2-enal?
The canonical SMILES for tert-butyl acetate;1-[3-cyclohexyl-2-[2-[3-(1,1-difluoroethoxy)phenyl]-5-methylquinolin-6-yl]-1-propylindol-6-yl]ethanone;1-(1-methylcyclopentyl)ethanone;(E)-3-phenylprop-2-enal is CC(=O)C1(C)CCCC1.CC(=O)OC(C)(C)C.CCCn1c(-c2ccc3nc(-c4cccc(OC(C)(F)F)c4)ccc3c2C)c(C2CCCCC2)c2ccc(C(C)=O)cc21.O=C/C=C/c1ccccc1.
What is the InChIKey of tert-butyl acetate;1-[3-cyclohexyl-2-[2-[3-(1,1-difluoroethoxy)phenyl]-5-methylquinolin-6-yl]-1-propylindol-6-yl]ethanone;1-(1-methylcyclopentyl)ethanone;(E)-3-phenylprop-2-enal?
The InChIKey is GHOQDRZCYHEOOC-SYVOYJLJSA-N. The full InChI is InChI=1S/C37H38F2N2O2.C9H8O.C8H14O.C6H12O2/c1-5-20-41-34-22-26(24(3)42)14-15-31(34)35(25-10-7-6-8-11-25)36(41)30-17-19-33-29(23(30)2)16-18-32(40-33)27-12-9-13-28(21-27)43-37(4,38)39;10-8-4-7-9-5-2-1-3-6-9;1-7(9)8(2)5-3-4-6-8;1-5(7)8-6(2,3)4/h9,12-19,21-22,25H,5-8,10-11,20H2,1-4H3;1-8H;3-6H2,1-2H3;1-4H3/b;7-4+;;.
What are the key properties of tert-butyl acetate;1-[3-cyclohexyl-2-[2-[3-(1,1-difluoroethoxy)phenyl]-5-methylquinolin-6-yl]-1-propylindol-6-yl]ethanone;1-(1-methylcyclopentyl)ethanone;(E)-3-phenylprop-2-enal?
tert-butyl acetate;1-[3-cyclohexyl-2-[2-[3-(1,1-difluoroethoxy)phenyl]-5-methylquinolin-6-yl]-1-propylindol-6-yl]ethanone;1-(1-methylcyclopentyl)ethanone;(E)-3-phenylprop-2-enal has a molecular weight of 955.24 g/mol, XLogP of 15.89, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;1-[3-cyclohexyl-2-[2-[3-(1,1-difluoroethoxy)phenyl]-5-methylquinolin-6-yl]-1-propylindol-6-yl]ethanone;1-(1-methylcyclopentyl)ethanone;(E)-3-phenylprop-2-enal is sourced from PubChem (CID 143615756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).