1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-2,3-dihydro-1H-indol-5-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone;carbanide;methanol;palladium;3-phenylmethoxypropanal

C63H75F2N2O10Pd- — CID 160670029

IUPAC1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-2,3-dihydro-1H-indol-5-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone;carbanide;methanol;palladium;3-phenylmethoxypropanal
SMILESCC(C)(C)C1Cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2N1.CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1CCCO.CO.O=CCCOCc1ccccc1.[CH3-].[Pd]
InChIInChI=1S/C27H30FNO4.C24H26FNO3.C10H12O2.CH4O.CH3.Pd/c1-26(2,3)24-12-18-11-17(20(28)15-21(18)29(24)9-4-10-30)13-25(31)27(7-8-27)19-5-6-22-23(14-19)33-16-32-22;1-23(2,3)21-9-15-8-14(17(25)12-18(15)26-21)10-22(27)24(6-7-24)16-4-5-19-20(11-16)29-13-28-19;11-7-4-8-12-9-10-5-2-1-3-6-10;1-2;;/h5-6,11-12,14-15,30H,4,7-10,13,16H2,1-3H3;4-5,8,11-12,21,26H,6-7,9-10,13H2,1-3H3;1-3,5-7H,4,8-9H2;2H,1H3;1H3;/q;;;;-1;
InChIKeyZMWVYVPSSSHXJE-UHFFFAOYSA-N
MW1164.71 g/mol
LogP11.66
Rot. Bonds16

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-2,3-dihydro-1H-indol-5-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone;carbanide;methanol;palladium;3-phenylmethoxypropanal

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-2,3-dihydro-1H-indol-5-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone;carbanide;methanol;palladium;3-phenylmethoxypropanal (PubChem CID 160670029) has the molecular formula C63H75F2N2O10Pd- and a molecular weight of 1164.71 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-2,3-dihydro-1H-indol-5-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone;carbanide;methanol;palladium;3-phenylmethoxypropanal.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-2,3-dihydro-1H-indol-5-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone;carbanide;methanol;palladium;3-phenylmethoxypropanal
PubChem CID160670029
Molecular FormulaC63H75F2N2O10Pd-
Molecular Weight1164.71 g/mol
Exact Mass1163.44
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-2,3-dihydro-1H-indol-5-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone;carbanide;methanol;palladium;3-phenylmethoxypropanal
SMILESCC(C)(C)C1Cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2N1.CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1CCCO.CO.O=CCCOCc1ccccc1.[CH3-].[Pd]
InChIInChI=1S/C27H30FNO4.C24H26FNO3.C10H12O2.CH4O.CH3.Pd/c1-26(2,3)24-12-18-11-17(20(28)15-21(18)29(24)9-4-10-30)13-25(31)27(7-8-27)19-5-6-22-23(14-19)33-16-32-22;1-23(2,3)21-9-15-8-14(17(25)12-18(15)26-21)10-22(27)24(6-7-24)16-4-5-19-20(11-16)29-13-28-19;11-7-4-8-12-9-10-5-2-1-3-6-10;1-2;;/h5-6,11-12,14-15,30H,4,7-10,13,16H2,1-3H3;4-5,8,11-12,21,26H,6-7,9-10,13H2,1-3H3;1-3,5-7H,4,8-9H2;2H,1H3;1H3;/q;;;;-1;
InChIKeyZMWVYVPSSSHXJE-UHFFFAOYSA-N
XLogP11.66
TPSA154.78 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001164.71
LogP ≤ 511.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-2,3-dihydro-1H-indol-5-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone;carbanide;methanol;palladium;3-phenylmethoxypropanal with MolForge

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Related Compounds

CID 161367292
CID 161367292
bis(1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-2,3-dihydro-1H-indol-5-yl)cyclopropane-1-carboxamide);bis(1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-1H-indol-5-yl)cyclopropane-1-carboxamide);4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butyl-2,3-dihydroindol-1-yl]butanoic acid;4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylindol-1-yl]butanoic acid;methoxymethane;4-oxobutanoic acid
CID 158517896
(2R)-1-[5-amino-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-1-yl]-3-phenylmethoxypropan-2-ol;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-5-yl]ethanone
CID 123498248
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]ethanone
CID 59636813
N-[1-(2-acetamidoethyl)-2-tert-butylindol-5-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;bis(N-[1-(2-azidoethyl)-2-tert-butylindol-5-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide);bis(1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-2,3-dihydro-1H-indol-5-yl)cyclopropane-1-carboxamide);bis(2-chloroacetaldehyde);methane;methoxymethane
CID 159999911
2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]-1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethanone
CID 58183186
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]cyclopropane-1-carboxamide
CID 46199804
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,2-dihydroxyethyl)-6-fluoroindol-5-yl]cyclopropane-1-carboxamide
CID 130193821
1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-7-fluoro-2,3-dihydro-1H-indol-5-yl)cyclopropane-1-carboxamide
CID 71164078
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2-methoxyethyl)indol-5-yl]cyclopropane-1-carboxamide
CID 24763236
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-hydroxy-4-(methylamino)butyl]indol-5-yl]cyclopropane-1-carboxamide
CID 167278364
2-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
CID 159960224

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-2,3-dihydro-1H-indol-5-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone;carbanide;methanol;palladium;3-phenylmethoxypropanal?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-2,3-dihydro-1H-indol-5-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone;carbanide;methanol;palladium;3-phenylmethoxypropanal (CID 160670029) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-2,3-dihydro-1H-indol-5-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone;carbanide;methanol;palladium;3-phenylmethoxypropanal.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-2,3-dihydro-1H-indol-5-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone;carbanide;methanol;palladium;3-phenylmethoxypropanal?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-2,3-dihydro-1H-indol-5-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone;carbanide;methanol;palladium;3-phenylmethoxypropanal is CC(C)(C)C1Cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2N1.CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1CCCO.CO.O=CCCOCc1ccccc1.[CH3-].[Pd].
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-2,3-dihydro-1H-indol-5-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone;carbanide;methanol;palladium;3-phenylmethoxypropanal?
The InChIKey is ZMWVYVPSSSHXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO4.C24H26FNO3.C10H12O2.CH4O.CH3.Pd/c1-26(2,3)24-12-18-11-17(20(28)15-21(18)29(24)9-4-10-30)13-25(31)27(7-8-27)19-5-6-22-23(14-19)33-16-32-22;1-23(2,3)21-9-15-8-14(17(25)12-18(15)26-21)10-22(27)24(6-7-24)16-4-5-19-20(11-16)29-13-28-19;11-7-4-8-12-9-10-5-2-1-3-6-10;1-2;;/h5-6,11-12,14-15,30H,4,7-10,13,16H2,1-3H3;4-5,8,11-12,21,26H,6-7,9-10,13H2,1-3H3;1-3,5-7H,4,8-9H2;2H,1H3;1H3;/q;;;;-1;.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-2,3-dihydro-1H-indol-5-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone;carbanide;methanol;palladium;3-phenylmethoxypropanal?
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-2,3-dihydro-1H-indol-5-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone;carbanide;methanol;palladium;3-phenylmethoxypropanal has a molecular weight of 1164.71 g/mol, XLogP of 11.66, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-2,3-dihydro-1H-indol-5-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]ethanone;carbanide;methanol;palladium;3-phenylmethoxypropanal is sourced from PubChem (CID 160670029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).