2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-[3-[[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]-4-hydroxyphenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;ethane;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile

C60H57ClN30O8 — CID 136653499

IUPAC2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-[3-[[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]-4-hydroxyphenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;ethane;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile
SMILESCC.CCn1c(-c2ccc(O)c(NC(=O)CCl)c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3c(c2)NC(=O)CO3)c(C#N)c2ccc(OC)cc21.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/c1cc(-c2c(C#N)c3ccc(OC)cc3n2CC)ccc1O
InChIInChI=1S/C20H18ClN3O3.C20H17N3O3.C18H16N24O2.C2H6/c1-3-24-17-9-13(27-2)5-6-14(17)15(11-22)20(24)12-4-7-18(25)16(8-12)23-19(26)10-21;1-3-23-17-9-13(25-2)5-6-14(17)15(10-21)20(23)12-4-7-18-16(8-12)22-19(24)11-26-18;1-3-42-16-9-12(44-2)5-6-13(16)14(10-19)18(42)11-4-7-17(43)15(8-11)21-23-25-27-29-31-33-35-37-39-41-40-38-36-34-32-30-28-26-24-22-20;1-2/h4-9,25H,3,10H2,1-2H3,(H,23,26);4-9H,3,11H2,1-2H3,(H,22,24);4-9,20,43H,3H2,1-2H3;1-2H3/b;;22-20+,23-21+,26-24+,27-25+,30-28+,31-29+,34-32+,35-33+,38-36+,39-37+,41-40+;
InChIKeyVQUFTIPOFAHVMQ-WFRYMHAFSA-N
MW1361.77 g/mol
LogP16.91
Rot. Bonds22

About 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-[3-[[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]-4-hydroxyphenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;ethane;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile

2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-[3-[[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]-4-hydroxyphenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;ethane;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile (PubChem CID 136653499) has the molecular formula C60H57ClN30O8 and a molecular weight of 1361.77 g/mol. Its IUPAC name is 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-[3-[[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]-4-hydroxyphenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;ethane;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-[3-[[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]-4-hydroxyphenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;ethane;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile
PubChem CID136653499
Molecular FormulaC60H57ClN30O8
Molecular Weight1361.77 g/mol
Exact Mass1360.47
IUPAC Name2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-[3-[[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]-4-hydroxyphenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;ethane;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile
SMILESCC.CCn1c(-c2ccc(O)c(NC(=O)CCl)c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3c(c2)NC(=O)CO3)c(C#N)c2ccc(OC)cc21.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/c1cc(-c2c(C#N)c3ccc(OC)cc3n2CC)ccc1O
InChIInChI=1S/C20H18ClN3O3.C20H17N3O3.C18H16N24O2.C2H6/c1-3-24-17-9-13(27-2)5-6-14(17)15(11-22)20(24)12-4-7-18(25)16(8-12)23-19(26)10-21;1-3-23-17-9-13(25-2)5-6-14(17)15(10-21)20(23)12-4-7-18-16(8-12)22-19(24)11-26-18;1-3-42-16-9-12(44-2)5-6-13(16)14(10-19)18(42)11-4-7-17(43)15(8-11)21-23-25-27-29-31-33-35-37-39-41-40-38-36-34-32-30-28-26-24-22-20;1-2/h4-9,25H,3,10H2,1-2H3,(H,23,26);4-9H,3,11H2,1-2H3,(H,22,24);4-9,20,43H,3H2,1-2H3;1-2H3/b;;22-20+,23-21+,26-24+,27-25+,30-28+,31-29+,34-32+,35-33+,38-36+,39-37+,41-40+;
InChIKeyVQUFTIPOFAHVMQ-WFRYMHAFSA-N
XLogP16.91
TPSA505.15 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001361.77
LogP ≤ 516.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-[3-[[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]-4-hydroxyphenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;ethane;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile with MolForge

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Related Compounds

1-ethyl-6-methoxy-2-(3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-6-yl)-1H-indole-3-carbonitrile
CID 59425535
2-(3-amino-4-hydroxyphenyl)-1-ethyl-6-methylindole-3-carbonitrile;2-chloro-N-[5-(3-cyano-1-ethyl-6-methylindol-2-yl)-2-hydroxyphenyl]acetamide;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile
CID 123649509
1-ethyl-6-methyl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile
CID 123826726
1-ethyl-6-methoxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile
CID 157068306
2-(3-amino-4-hydroxyphenyl)-1-ethyl-6-methoxyindole-3-carbonitrile;2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile
CID 157091495
2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-dibenzothiophen-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylthiophen-2-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile
CID 157185280
butyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;ethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;2-fluoroethyl N-[4-[6-(3-chloropropoxy)-3-cyano-1-ethylindol-2-yl]phenyl]carbamate;propyl N-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate
CID 158181269
2-(3-amino-4-hydroxyphenyl)-1-ethyl-6-methylindole-3-carbonitrile;2-chloro-N-[5-(3-cyano-1-ethyl-6-methylindol-2-yl)-2-hydroxyphenyl]acetamide;1-ethyl-6-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile;methane
CID 158754465
2-[4-(2-aminoethoxy)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]ethyl]acetamide;oxolane
CID 159507523
N-[4-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]cyclobutanecarboxamide;N-[4-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]-2-methoxyacetamide;N-[4-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]propanamide
CID 159691701
2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-dibenzothiophen-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylthiophen-2-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-thiophen-2-ylindole-3-carbonitrile
CID 160951467
2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-dibenzothiophen-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-(4-methylthiophen-2-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-(2-oxo-3H-1,3-benzoxazol-5-yl)indole-3-carbonitrile
CID 161314105

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-[3-[[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]-4-hydroxyphenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;ethane;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile?
The IUPAC name of 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-[3-[[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]-4-hydroxyphenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;ethane;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile (CID 136653499) is 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-[3-[[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]-4-hydroxyphenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;ethane;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile.
What is the SMILES notation for 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-[3-[[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]-4-hydroxyphenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;ethane;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile?
The canonical SMILES for 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-[3-[[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]-4-hydroxyphenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;ethane;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile is CC.CCn1c(-c2ccc(O)c(NC(=O)CCl)c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3c(c2)NC(=O)CO3)c(C#N)c2ccc(OC)cc21.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/c1cc(-c2c(C#N)c3ccc(OC)cc3n2CC)ccc1O.
What is the InChIKey of 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-[3-[[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]-4-hydroxyphenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;ethane;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile?
The InChIKey is VQUFTIPOFAHVMQ-WFRYMHAFSA-N. The full InChI is InChI=1S/C20H18ClN3O3.C20H17N3O3.C18H16N24O2.C2H6/c1-3-24-17-9-13(27-2)5-6-14(17)15(11-22)20(24)12-4-7-18(25)16(8-12)23-19(26)10-21;1-3-23-17-9-13(25-2)5-6-14(17)15(10-21)20(23)12-4-7-18-16(8-12)22-19(24)11-26-18;1-3-42-16-9-12(44-2)5-6-13(16)14(10-19)18(42)11-4-7-17(43)15(8-11)21-23-25-27-29-31-33-35-37-39-41-40-38-36-34-32-30-28-26-24-22-20;1-2/h4-9,25H,3,10H2,1-2H3,(H,23,26);4-9H,3,11H2,1-2H3,(H,22,24);4-9,20,43H,3H2,1-2H3;1-2H3/b;;22-20+,23-21+,26-24+,27-25+,30-28+,31-29+,34-32+,35-33+,38-36+,39-37+,41-40+;.
What are the key properties of 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-[3-[[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]-4-hydroxyphenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;ethane;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile?
2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-[3-[[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]-4-hydroxyphenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;ethane;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile has a molecular weight of 1361.77 g/mol, XLogP of 16.91, 22 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-hydroxyphenyl]acetamide;2-[3-[[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-[(E)-diazenyldiazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]diazenyl]-4-hydroxyphenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;ethane;1-ethyl-6-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)indole-3-carbonitrile is sourced from PubChem (CID 136653499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).