methyl 3-cyano-1-(3,4-dichlorophenyl)-5-hydroxy-2-imino-7a-methylindole-7-carboxylate

C18H13Cl2N3O3 — CID 135504697

IUPACmethyl 3-cyano-1-(3,4-dichlorophenyl)-5-hydroxy-2-imino-7a-methylindole-7-carboxylate
SMILES[H]/N=C1\C(C#N)=C2C=C(O)C=C(C(=O)OC)C2(C)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl2N3O3/c1-18-12(6-10(24)7-13(18)17(25)26-2)11(8-21)16(22)23(18)9-3-4-14(19)15(20)5-9/h3-7,22,24H,1-2H3/b22-16+
InChIKeyANSHWCYZARILLL-CJLVFECKSA-N
MW390.23 g/mol
LogP3.92
Rot. Bonds2

About methyl 3-cyano-1-(3,4-dichlorophenyl)-5-hydroxy-2-imino-7a-methylindole-7-carboxylate

methyl 3-cyano-1-(3,4-dichlorophenyl)-5-hydroxy-2-imino-7a-methylindole-7-carboxylate (PubChem CID 135504697) has the molecular formula C18H13Cl2N3O3 and a molecular weight of 390.23 g/mol. Its IUPAC name is methyl 3-cyano-1-(3,4-dichlorophenyl)-5-hydroxy-2-imino-7a-methylindole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-1-(3,4-dichlorophenyl)-5-hydroxy-2-imino-7a-methylindole-7-carboxylate
PubChem CID135504697
Molecular FormulaC18H13Cl2N3O3
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Namemethyl 3-cyano-1-(3,4-dichlorophenyl)-5-hydroxy-2-imino-7a-methylindole-7-carboxylate
SMILES[H]/N=C1\C(C#N)=C2C=C(O)C=C(C(=O)OC)C2(C)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl2N3O3/c1-18-12(6-10(24)7-13(18)17(25)26-2)11(8-21)16(22)23(18)9-3-4-14(19)15(20)5-9/h3-7,22,24H,1-2H3/b22-16+
InChIKeyANSHWCYZARILLL-CJLVFECKSA-N
XLogP3.92
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-1-(3,4-dichlorophenyl)-5-hydroxy-2-imino-7a-methylindole-7-carboxylate?
The IUPAC name of methyl 3-cyano-1-(3,4-dichlorophenyl)-5-hydroxy-2-imino-7a-methylindole-7-carboxylate (CID 135504697) is methyl 3-cyano-1-(3,4-dichlorophenyl)-5-hydroxy-2-imino-7a-methylindole-7-carboxylate.
What is the SMILES notation for methyl 3-cyano-1-(3,4-dichlorophenyl)-5-hydroxy-2-imino-7a-methylindole-7-carboxylate?
The canonical SMILES for methyl 3-cyano-1-(3,4-dichlorophenyl)-5-hydroxy-2-imino-7a-methylindole-7-carboxylate is [H]/N=C1\C(C#N)=C2C=C(O)C=C(C(=O)OC)C2(C)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 3-cyano-1-(3,4-dichlorophenyl)-5-hydroxy-2-imino-7a-methylindole-7-carboxylate?
The InChIKey is ANSHWCYZARILLL-CJLVFECKSA-N. The full InChI is InChI=1S/C18H13Cl2N3O3/c1-18-12(6-10(24)7-13(18)17(25)26-2)11(8-21)16(22)23(18)9-3-4-14(19)15(20)5-9/h3-7,22,24H,1-2H3/b22-16+.
What are the key properties of methyl 3-cyano-1-(3,4-dichlorophenyl)-5-hydroxy-2-imino-7a-methylindole-7-carboxylate?
methyl 3-cyano-1-(3,4-dichlorophenyl)-5-hydroxy-2-imino-7a-methylindole-7-carboxylate has a molecular weight of 390.23 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-1-(3,4-dichlorophenyl)-5-hydroxy-2-imino-7a-methylindole-7-carboxylate is sourced from PubChem (CID 135504697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).