1-acetyl-6-methoxy-2H-indol-3-one;1-(2-amino-4-methoxyphenyl)-2-chloroethanone;N-[2-(2-chloroacetyl)-5-methoxyphenyl]acetamide;3-methoxyaniline;methyl 2-(1-acetyl-6-hydroxyindol-3-yl)acetate;methyl 2-(1-acetyl-6-methoxyindol-3-yl)acetate

C65H70Cl2N6O17 — CID 159434827

IUPAC1-acetyl-6-methoxy-2H-indol-3-one;1-(2-amino-4-methoxyphenyl)-2-chloroethanone;N-[2-(2-chloroacetyl)-5-methoxyphenyl]acetamide;3-methoxyaniline;methyl 2-(1-acetyl-6-hydroxyindol-3-yl)acetate;methyl 2-(1-acetyl-6-methoxyindol-3-yl)acetate
SMILESCOC(=O)Cc1cn(C(C)=O)c2cc(O)ccc12.COC(=O)Cc1cn(C(C)=O)c2cc(OC)ccc12.COc1ccc(C(=O)CCl)c(N)c1.COc1ccc(C(=O)CCl)c(NC(C)=O)c1.COc1ccc2c(c1)N(C(C)=O)CC2=O.COc1cccc(N)c1
InChIInChI=1S/C14H15NO4.C13H13NO4.C11H12ClNO3.C11H11NO3.C9H10ClNO2.C7H9NO/c1-9(16)15-8-10(6-14(17)19-3)12-5-4-11(18-2)7-13(12)15;1-8(15)14-7-9(5-13(17)18-2)11-4-3-10(16)6-12(11)14;1-7(14)13-10-5-8(16-2)3-4-9(10)11(15)6-12;1-7(13)12-6-11(14)9-4-3-8(15-2)5-10(9)12;1-13-6-2-3-7(8(11)4-6)9(12)5-10;1-9-7-4-2-3-6(8)5-7/h4-5,7-8H,6H2,1-3H3;3-4,6-7,16H,5H2,1-2H3;3-5H,6H2,1-2H3,(H,13,14);3-5H,6H2,1-2H3;2-4H,5,11H2,1H3;2-5H,8H2,1H3
InChIKeyLRLGKISTZCHPGM-UHFFFAOYSA-N
MW1278.21 g/mol
LogP10.04
Rot. Bonds14

About 1-acetyl-6-methoxy-2H-indol-3-one;1-(2-amino-4-methoxyphenyl)-2-chloroethanone;N-[2-(2-chloroacetyl)-5-methoxyphenyl]acetamide;3-methoxyaniline;methyl 2-(1-acetyl-6-hydroxyindol-3-yl)acetate;methyl 2-(1-acetyl-6-methoxyindol-3-yl)acetate

1-acetyl-6-methoxy-2H-indol-3-one;1-(2-amino-4-methoxyphenyl)-2-chloroethanone;N-[2-(2-chloroacetyl)-5-methoxyphenyl]acetamide;3-methoxyaniline;methyl 2-(1-acetyl-6-hydroxyindol-3-yl)acetate;methyl 2-(1-acetyl-6-methoxyindol-3-yl)acetate (PubChem CID 159434827) has the molecular formula C65H70Cl2N6O17 and a molecular weight of 1278.21 g/mol. Its IUPAC name is 1-acetyl-6-methoxy-2H-indol-3-one;1-(2-amino-4-methoxyphenyl)-2-chloroethanone;N-[2-(2-chloroacetyl)-5-methoxyphenyl]acetamide;3-methoxyaniline;methyl 2-(1-acetyl-6-hydroxyindol-3-yl)acetate;methyl 2-(1-acetyl-6-methoxyindol-3-yl)acetate.

Molecular Properties

Compound Name1-acetyl-6-methoxy-2H-indol-3-one;1-(2-amino-4-methoxyphenyl)-2-chloroethanone;N-[2-(2-chloroacetyl)-5-methoxyphenyl]acetamide;3-methoxyaniline;methyl 2-(1-acetyl-6-hydroxyindol-3-yl)acetate;methyl 2-(1-acetyl-6-methoxyindol-3-yl)acetate
PubChem CID159434827
Molecular FormulaC65H70Cl2N6O17
Molecular Weight1278.21 g/mol
Exact Mass1276.42
IUPAC Name1-acetyl-6-methoxy-2H-indol-3-one;1-(2-amino-4-methoxyphenyl)-2-chloroethanone;N-[2-(2-chloroacetyl)-5-methoxyphenyl]acetamide;3-methoxyaniline;methyl 2-(1-acetyl-6-hydroxyindol-3-yl)acetate;methyl 2-(1-acetyl-6-methoxyindol-3-yl)acetate
SMILESCOC(=O)Cc1cn(C(C)=O)c2cc(O)ccc12.COC(=O)Cc1cn(C(C)=O)c2cc(OC)ccc12.COc1ccc(C(=O)CCl)c(N)c1.COc1ccc(C(=O)CCl)c(NC(C)=O)c1.COc1ccc2c(c1)N(C(C)=O)CC2=O.COc1cccc(N)c1
InChIInChI=1S/C14H15NO4.C13H13NO4.C11H12ClNO3.C11H11NO3.C9H10ClNO2.C7H9NO/c1-9(16)15-8-10(6-14(17)19-3)12-5-4-11(18-2)7-13(12)15;1-8(15)14-7-9(5-13(17)18-2)11-4-3-10(16)6-12(11)14;1-7(14)13-10-5-8(16-2)3-4-9(10)11(15)6-12;1-7(13)12-6-11(14)9-4-3-8(15-2)5-10(9)12;1-13-6-2-3-7(8(11)4-6)9(12)5-10;1-9-7-4-2-3-6(8)5-7/h4-5,7-8H,6H2,1-3H3;3-4,6-7,16H,5H2,1-2H3;3-5H,6H2,1-2H3,(H,13,14);3-5H,6H2,1-2H3;2-4H,5,11H2,1H3;2-5H,8H2,1H3
InChIKeyLRLGKISTZCHPGM-UHFFFAOYSA-N
XLogP10.04
TPSA315.64 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.21
LogP ≤ 510.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(4-chlorophenyl)methyl]-6-methoxyindol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide
CID 127045391
N-(2,2-dimethoxyethyl)-3-(trifluoromethoxy)aniline;N-(2,2-dimethoxyethyl)-3,3,3-trifluoro-N-[3-(trifluoromethoxy)phenyl]propanamide;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetic acid;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetyl chloride;3-(trifluoromethoxy)aniline;6-(trifluoromethoxy)-1H-indole;trifluoromethyl 6-(trifluoromethoxy)indole-1-carboxylate
CID 158602268
2-(1-Ethyl-5-methoxy-1H-indol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 139080611
tert-butyl N-[8-[tert-butoxycarbonyl-[3-[[2-(6-methoxy-1H-indol-3-yl)-2-oxo-acetyl]amino]propyl]amino]octyl]-N-[3-[[2-(6-methoxy-1H-indol-3-yl)-2-oxo-acetyl]amino]propyl]carbamate
CID 129905592
tert-butyl N-[12-[tert-butoxycarbonyl-[3-[[2-(6-methoxy-1H-indol-3-yl)-2-oxo-acetyl]amino]propyl]amino]dodecyl]-N-[3-[[2-(6-methoxy-1H-indol-3-yl)-2-oxo-acetyl]amino]propyl]carbamate
CID 129905616
2-cyclohexyl-N-(3-hydroxyphenyl)-2-[[2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl]-(3-pyrrolidin-1-ylpropyl)amino]acetamide
CID 25186121
2-[3-(4-chlorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid
CID 67667536
2-[3-[(E)-3-(3-benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 69478233
2-[3-[3-(3-Benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 69478234
2-[3-[3-(3-benzoylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-(3-methoxy-N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 69478237
2-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-(2-chloro-4-pyridinyl)-2-oxoacetamide;2-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-(3-methoxyphenyl)-2-oxoacetamide
CID 87347894
2-[1-[[4-chloro-3-[4-[[2-[1-[(4-chlorophenyl)methyl]-6-methoxy-2-methylindol-3-yl]-2-oxoacetyl]amino]-6-methoxy-3-pyridinyl]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-chloro-6-methoxy-4-pyridinyl)-2-oxoacetamide
CID 123435480

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-6-methoxy-2H-indol-3-one;1-(2-amino-4-methoxyphenyl)-2-chloroethanone;N-[2-(2-chloroacetyl)-5-methoxyphenyl]acetamide;3-methoxyaniline;methyl 2-(1-acetyl-6-hydroxyindol-3-yl)acetate;methyl 2-(1-acetyl-6-methoxyindol-3-yl)acetate?
The IUPAC name of 1-acetyl-6-methoxy-2H-indol-3-one;1-(2-amino-4-methoxyphenyl)-2-chloroethanone;N-[2-(2-chloroacetyl)-5-methoxyphenyl]acetamide;3-methoxyaniline;methyl 2-(1-acetyl-6-hydroxyindol-3-yl)acetate;methyl 2-(1-acetyl-6-methoxyindol-3-yl)acetate (CID 159434827) is 1-acetyl-6-methoxy-2H-indol-3-one;1-(2-amino-4-methoxyphenyl)-2-chloroethanone;N-[2-(2-chloroacetyl)-5-methoxyphenyl]acetamide;3-methoxyaniline;methyl 2-(1-acetyl-6-hydroxyindol-3-yl)acetate;methyl 2-(1-acetyl-6-methoxyindol-3-yl)acetate.
What is the SMILES notation for 1-acetyl-6-methoxy-2H-indol-3-one;1-(2-amino-4-methoxyphenyl)-2-chloroethanone;N-[2-(2-chloroacetyl)-5-methoxyphenyl]acetamide;3-methoxyaniline;methyl 2-(1-acetyl-6-hydroxyindol-3-yl)acetate;methyl 2-(1-acetyl-6-methoxyindol-3-yl)acetate?
The canonical SMILES for 1-acetyl-6-methoxy-2H-indol-3-one;1-(2-amino-4-methoxyphenyl)-2-chloroethanone;N-[2-(2-chloroacetyl)-5-methoxyphenyl]acetamide;3-methoxyaniline;methyl 2-(1-acetyl-6-hydroxyindol-3-yl)acetate;methyl 2-(1-acetyl-6-methoxyindol-3-yl)acetate is COC(=O)Cc1cn(C(C)=O)c2cc(O)ccc12.COC(=O)Cc1cn(C(C)=O)c2cc(OC)ccc12.COc1ccc(C(=O)CCl)c(N)c1.COc1ccc(C(=O)CCl)c(NC(C)=O)c1.COc1ccc2c(c1)N(C(C)=O)CC2=O.COc1cccc(N)c1.
What is the InChIKey of 1-acetyl-6-methoxy-2H-indol-3-one;1-(2-amino-4-methoxyphenyl)-2-chloroethanone;N-[2-(2-chloroacetyl)-5-methoxyphenyl]acetamide;3-methoxyaniline;methyl 2-(1-acetyl-6-hydroxyindol-3-yl)acetate;methyl 2-(1-acetyl-6-methoxyindol-3-yl)acetate?
The InChIKey is LRLGKISTZCHPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4.C13H13NO4.C11H12ClNO3.C11H11NO3.C9H10ClNO2.C7H9NO/c1-9(16)15-8-10(6-14(17)19-3)12-5-4-11(18-2)7-13(12)15;1-8(15)14-7-9(5-13(17)18-2)11-4-3-10(16)6-12(11)14;1-7(14)13-10-5-8(16-2)3-4-9(10)11(15)6-12;1-7(13)12-6-11(14)9-4-3-8(15-2)5-10(9)12;1-13-6-2-3-7(8(11)4-6)9(12)5-10;1-9-7-4-2-3-6(8)5-7/h4-5,7-8H,6H2,1-3H3;3-4,6-7,16H,5H2,1-2H3;3-5H,6H2,1-2H3,(H,13,14);3-5H,6H2,1-2H3;2-4H,5,11H2,1H3;2-5H,8H2,1H3.
What are the key properties of 1-acetyl-6-methoxy-2H-indol-3-one;1-(2-amino-4-methoxyphenyl)-2-chloroethanone;N-[2-(2-chloroacetyl)-5-methoxyphenyl]acetamide;3-methoxyaniline;methyl 2-(1-acetyl-6-hydroxyindol-3-yl)acetate;methyl 2-(1-acetyl-6-methoxyindol-3-yl)acetate?
1-acetyl-6-methoxy-2H-indol-3-one;1-(2-amino-4-methoxyphenyl)-2-chloroethanone;N-[2-(2-chloroacetyl)-5-methoxyphenyl]acetamide;3-methoxyaniline;methyl 2-(1-acetyl-6-hydroxyindol-3-yl)acetate;methyl 2-(1-acetyl-6-methoxyindol-3-yl)acetate has a molecular weight of 1278.21 g/mol, XLogP of 10.04, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-6-methoxy-2H-indol-3-one;1-(2-amino-4-methoxyphenyl)-2-chloroethanone;N-[2-(2-chloroacetyl)-5-methoxyphenyl]acetamide;3-methoxyaniline;methyl 2-(1-acetyl-6-hydroxyindol-3-yl)acetate;methyl 2-(1-acetyl-6-methoxyindol-3-yl)acetate is sourced from PubChem (CID 159434827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).