CID 161367292

C55H65BF2N2NaO9 — CID 161367292

IUPAC—
SMILESCC.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)cc2n1CCO.O=CC=O.[B].[CH3-].[Na+]
InChIInChI=1S/C26H28FNO4.C24H26FNO3.C2H2O2.C2H6.CH3.B.Na/c1-25(2,3)23-11-17-10-16(19(27)14-20(17)28(23)8-9-29)12-24(30)26(6-7-26)18-4-5-21-22(13-18)32-15-31-21;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;3-1-2-4;1-2;;;/h4-5,10-11,13-14,29H,6-9,12,15H2,1-3H3;4-5,8,11-12,21,26H,6-7,9-10,13H2,1-3H3;1-2H;1-2H3;1H3;;/q;;;;-1;;+1
InChIKeyPMIIZFNJADLXQK-UHFFFAOYSA-N
MW969.93 g/mol
LogP6.91
Rot. Bonds11

About CID 161367292

CID 161367292 (PubChem CID 161367292) has the molecular formula C55H65BF2N2NaO9 and a molecular weight of 969.93 g/mol.

Molecular Properties

Compound NameCID 161367292
PubChem CID161367292
Molecular FormulaC55H65BF2N2NaO9
Molecular Weight969.93 g/mol
Exact Mass969.46
IUPAC Name—
SMILESCC.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)cc2n1CCO.O=CC=O.[B].[CH3-].[Na+]
InChIInChI=1S/C26H28FNO4.C24H26FNO3.C2H2O2.C2H6.CH3.B.Na/c1-25(2,3)23-11-17-10-16(19(27)14-20(17)28(23)8-9-29)12-24(30)26(6-7-26)18-4-5-21-22(13-18)32-15-31-21;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;3-1-2-4;1-2;;;/h4-5,10-11,13-14,29H,6-9,12,15H2,1-3H3;4-5,8,11-12,21,26H,6-7,9-10,13H2,1-3H3;1-2H;1-2H3;1H3;;/q;;;;-1;;+1
InChIKeyPMIIZFNJADLXQK-UHFFFAOYSA-N
XLogP6.91
TPSA142.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.93
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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
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
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-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]ethanone
CID 59636813
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,2-dihydroxyethyl)-6-fluoroindol-5-yl]cyclopropane-1-carboxamide
CID 130193821
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
1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-7-fluoro-2,3-dihydro-1H-indol-5-yl)cyclopropane-1-carboxamide
CID 71164078
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
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2-methoxyethyl)indol-5-yl]cyclopropane-1-carboxamide
CID 24763236
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide
CID 24762646
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-fluoro-4-methyl-5-(4-methylsulfonylphenyl)phenyl]ethanone
CID 158018907

Frequently Asked Questions

What is the IUPAC name of CID 161367292?
The IUPAC name of CID 161367292 (CID 161367292) is not available.
What is the SMILES notation for CID 161367292?
The canonical SMILES for CID 161367292 is CC.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)cc2n1CCO.O=CC=O.[B].[CH3-].[Na+].
What is the InChIKey of CID 161367292?
The InChIKey is PMIIZFNJADLXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO4.C24H26FNO3.C2H2O2.C2H6.CH3.B.Na/c1-25(2,3)23-11-17-10-16(19(27)14-20(17)28(23)8-9-29)12-24(30)26(6-7-26)18-4-5-21-22(13-18)32-15-31-21;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;3-1-2-4;1-2;;;/h4-5,10-11,13-14,29H,6-9,12,15H2,1-3H3;4-5,8,11-12,21,26H,6-7,9-10,13H2,1-3H3;1-2H;1-2H3;1H3;;/q;;;;-1;;+1.
What are the key properties of CID 161367292?
CID 161367292 has a molecular weight of 969.93 g/mol, XLogP of 6.91, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161367292 is sourced from PubChem (CID 161367292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).