1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-tert-butyl-1H-indol-5-amine;deuterio(fluoro)methane;dichloromethane;N-ethylethanamine;thionyl dichloride

C64H76Cl5FN4O11S — CID 158657161

IUPAC1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-tert-butyl-1H-indol-5-amine;deuterio(fluoro)methane;dichloromethane;N-ethylethanamine;thionyl dichloride
SMILESCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.CC(C)(C)c1cc2cc(N)ccc2[nH]1.CCNCC.ClCCl.O=C(Cl)C1(c2ccc3c(c2)OCO3)CC1.O=C(O)C1(c2ccc3c(c2)OCO3)CC1.O=S(Cl)Cl.[2H]CF
InChIInChI=1S/C24H25NO3.C12H16N2.C11H9ClO3.C11H10O4.C4H11N.CH2Cl2.CH3F.Cl2OS/c1-23(2,3)21-12-16-10-15(4-6-18(16)25-21)11-22(26)24(8-9-24)17-5-7-19-20(13-17)28-14-27-19;1-12(2,3)11-7-8-6-9(13)4-5-10(8)14-11;2*12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8;1-3-5-4-2;2-1-3;1-2;1-4(2)3/h4-7,10,12-13,25H,8-9,11,14H2,1-3H3;4-7,14H,13H2,1-3H3;1-2,5H,3-4,6H2;1-2,5H,3-4,6H2,(H,12,13);5H,3-4H2,1-2H3;1H2;1H3;/i;;;;;;1D;
InChIKeyICHCFDOHCMWHMR-IDEIXCOCSA-N
MW1306.67 g/mol
LogP15.49
Rot. Bonds10

About 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-tert-butyl-1H-indol-5-amine;deuterio(fluoro)methane;dichloromethane;N-ethylethanamine;thionyl dichloride

1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-tert-butyl-1H-indol-5-amine;deuterio(fluoro)methane;dichloromethane;N-ethylethanamine;thionyl dichloride (PubChem CID 158657161) has the molecular formula C64H76Cl5FN4O11S and a molecular weight of 1306.67 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-tert-butyl-1H-indol-5-amine;deuterio(fluoro)methane;dichloromethane;N-ethylethanamine;thionyl dichloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-tert-butyl-1H-indol-5-amine;deuterio(fluoro)methane;dichloromethane;N-ethylethanamine;thionyl dichloride
PubChem CID158657161
Molecular FormulaC64H76Cl5FN4O11S
Molecular Weight1306.67 g/mol
Exact Mass1303.37
IUPAC Name1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-tert-butyl-1H-indol-5-amine;deuterio(fluoro)methane;dichloromethane;N-ethylethanamine;thionyl dichloride
SMILESCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.CC(C)(C)c1cc2cc(N)ccc2[nH]1.CCNCC.ClCCl.O=C(Cl)C1(c2ccc3c(c2)OCO3)CC1.O=C(O)C1(c2ccc3c(c2)OCO3)CC1.O=S(Cl)Cl.[2H]CF
InChIInChI=1S/C24H25NO3.C12H16N2.C11H9ClO3.C11H10O4.C4H11N.CH2Cl2.CH3F.Cl2OS/c1-23(2,3)21-12-16-10-15(4-6-18(16)25-21)11-22(26)24(8-9-24)17-5-7-19-20(13-17)28-14-27-19;1-12(2,3)11-7-8-6-9(13)4-5-10(8)14-11;2*12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8;1-3-5-4-2;2-1-3;1-2;1-4(2)3/h4-7,10,12-13,25H,8-9,11,14H2,1-3H3;4-7,14H,13H2,1-3H3;1-2,5H,3-4,6H2;1-2,5H,3-4,6H2,(H,12,13);5H,3-4H2,1-2H3;1H2;1H3;/i;;;;;;1D;
InChIKeyICHCFDOHCMWHMR-IDEIXCOCSA-N
XLogP15.49
TPSA213.52 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001306.67
LogP ≤ 515.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-tert-butyl-1H-indol-5-amine;deuterio(fluoro)methane;dichloromethane;N-ethylethanamine;thionyl dichloride with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;tert-butyl N-[2-(5-amino-1H-indol-2-yl)-2-methylpropyl]carbamate;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate
CID 159921716
2-(1-acetyl-2-tert-butylindol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-deuteriooxolane;fluoromethane;methane
CID 159657857
N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide
CID 59636882
tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate
CID 59636849
2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate
CID 158336807
1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;tert-butyl N-[2-(5-amino-1H-indol-2-yl)-2-methylpropyl]carbamate;tert-butyl N-[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamate;methane
CID 161088297
1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-1-methylindol-5-yl)-N-methylcyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;methane
CID 161035427
acetyl acetate;2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide;methane
CID 160848824
2-[7-(2-aminoethynyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[7-(aminomethyl)-2-tert-butyl-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;methane
CID 158172112
[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamic acid
CID 67043946
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-(trifluoromethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen
CID 158814505
1-(1,3-benzodioxol-5-yl)-N-[2-[2-methyl-4-(methylideneamino)butan-2-yl]-1H-indol-5-yl]cyclopropane-1-carboxamide
CID 59636915

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-tert-butyl-1H-indol-5-amine;deuterio(fluoro)methane;dichloromethane;N-ethylethanamine;thionyl dichloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-tert-butyl-1H-indol-5-amine;deuterio(fluoro)methane;dichloromethane;N-ethylethanamine;thionyl dichloride (CID 158657161) is 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-tert-butyl-1H-indol-5-amine;deuterio(fluoro)methane;dichloromethane;N-ethylethanamine;thionyl dichloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-tert-butyl-1H-indol-5-amine;deuterio(fluoro)methane;dichloromethane;N-ethylethanamine;thionyl dichloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-tert-butyl-1H-indol-5-amine;deuterio(fluoro)methane;dichloromethane;N-ethylethanamine;thionyl dichloride is CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.CC(C)(C)c1cc2cc(N)ccc2[nH]1.CCNCC.ClCCl.O=C(Cl)C1(c2ccc3c(c2)OCO3)CC1.O=C(O)C1(c2ccc3c(c2)OCO3)CC1.O=S(Cl)Cl.[2H]CF.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-tert-butyl-1H-indol-5-amine;deuterio(fluoro)methane;dichloromethane;N-ethylethanamine;thionyl dichloride?
The InChIKey is ICHCFDOHCMWHMR-IDEIXCOCSA-N. The full InChI is InChI=1S/C24H25NO3.C12H16N2.C11H9ClO3.C11H10O4.C4H11N.CH2Cl2.CH3F.Cl2OS/c1-23(2,3)21-12-16-10-15(4-6-18(16)25-21)11-22(26)24(8-9-24)17-5-7-19-20(13-17)28-14-27-19;1-12(2,3)11-7-8-6-9(13)4-5-10(8)14-11;2*12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8;1-3-5-4-2;2-1-3;1-2;1-4(2)3/h4-7,10,12-13,25H,8-9,11,14H2,1-3H3;4-7,14H,13H2,1-3H3;1-2,5H,3-4,6H2;1-2,5H,3-4,6H2,(H,12,13);5H,3-4H2,1-2H3;1H2;1H3;/i;;;;;;1D;.
What are the key properties of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-tert-butyl-1H-indol-5-amine;deuterio(fluoro)methane;dichloromethane;N-ethylethanamine;thionyl dichloride?
1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-tert-butyl-1H-indol-5-amine;deuterio(fluoro)methane;dichloromethane;N-ethylethanamine;thionyl dichloride has a molecular weight of 1306.67 g/mol, XLogP of 15.49, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-1H-indol-5-yl)ethanone;2-tert-butyl-1H-indol-5-amine;deuterio(fluoro)methane;dichloromethane;N-ethylethanamine;thionyl dichloride is sourced from PubChem (CID 158657161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).