5-cyano-7-(4-methoxyphenyl)-1H-indole-2-carboxamide;5-cyano-7-(4-methoxyphenyl)-1-methylindole-2-carboxamide;5-cyano-7-(4-nitrophenyl)-1H-indole-2-carboxamide

C51H38N10O7 — CID 160812498

IUPAC5-cyano-7-(4-methoxyphenyl)-1H-indole-2-carboxamide;5-cyano-7-(4-methoxyphenyl)-1-methylindole-2-carboxamide;5-cyano-7-(4-nitrophenyl)-1H-indole-2-carboxamide
SMILESCOc1ccc(-c2cc(C#N)cc3cc(C(N)=O)[nH]c23)cc1.COc1ccc(-c2cc(C#N)cc3cc(C(N)=O)n(C)c23)cc1.N#Cc1cc(-c2ccc([N+](=O)[O-])cc2)c2[nH]c(C(N)=O)cc2c1
InChIInChI=1S/C18H15N3O2.C17H13N3O2.C16H10N4O3/c1-21-16(18(20)22)9-13-7-11(10-19)8-15(17(13)21)12-3-5-14(23-2)6-4-12;1-22-13-4-2-11(3-5-13)14-7-10(9-18)6-12-8-15(17(19)21)20-16(12)14;17-8-9-5-11-7-14(16(18)21)19-15(11)13(6-9)10-1-3-12(4-2-10)20(22)23/h3-9H,1-2H3,(H2,20,22);2-8,20H,1H3,(H2,19,21);1-7,19H,(H2,18,21)
InChIKeySEMCEKUHYZQPAC-UHFFFAOYSA-N
MW902.93 g/mol
LogP8.35
Rot. Bonds9

About 5-cyano-7-(4-methoxyphenyl)-1H-indole-2-carboxamide;5-cyano-7-(4-methoxyphenyl)-1-methylindole-2-carboxamide;5-cyano-7-(4-nitrophenyl)-1H-indole-2-carboxamide

5-cyano-7-(4-methoxyphenyl)-1H-indole-2-carboxamide;5-cyano-7-(4-methoxyphenyl)-1-methylindole-2-carboxamide;5-cyano-7-(4-nitrophenyl)-1H-indole-2-carboxamide (PubChem CID 160812498) has the molecular formula C51H38N10O7 and a molecular weight of 902.93 g/mol. Its IUPAC name is 5-cyano-7-(4-methoxyphenyl)-1H-indole-2-carboxamide;5-cyano-7-(4-methoxyphenyl)-1-methylindole-2-carboxamide;5-cyano-7-(4-nitrophenyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-7-(4-methoxyphenyl)-1H-indole-2-carboxamide;5-cyano-7-(4-methoxyphenyl)-1-methylindole-2-carboxamide;5-cyano-7-(4-nitrophenyl)-1H-indole-2-carboxamide
PubChem CID160812498
Molecular FormulaC51H38N10O7
Molecular Weight902.93 g/mol
Exact Mass902.29
IUPAC Name5-cyano-7-(4-methoxyphenyl)-1H-indole-2-carboxamide;5-cyano-7-(4-methoxyphenyl)-1-methylindole-2-carboxamide;5-cyano-7-(4-nitrophenyl)-1H-indole-2-carboxamide
SMILESCOc1ccc(-c2cc(C#N)cc3cc(C(N)=O)[nH]c23)cc1.COc1ccc(-c2cc(C#N)cc3cc(C(N)=O)n(C)c23)cc1.N#Cc1cc(-c2ccc([N+](=O)[O-])cc2)c2[nH]c(C(N)=O)cc2c1
InChIInChI=1S/C18H15N3O2.C17H13N3O2.C16H10N4O3/c1-21-16(18(20)22)9-13-7-11(10-19)8-15(17(13)21)12-3-5-14(23-2)6-4-12;1-22-13-4-2-11(3-5-13)14-7-10(9-18)6-12-8-15(17(19)21)20-16(12)14;17-8-9-5-11-7-14(16(18)21)19-15(11)13(6-9)10-1-3-12(4-2-10)20(22)23/h3-9H,1-2H3,(H2,20,22);2-8,20H,1H3,(H2,19,21);1-7,19H,(H2,18,21)
InChIKeySEMCEKUHYZQPAC-UHFFFAOYSA-N
XLogP8.35
TPSA298.75 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.93
LogP ≤ 58.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-7-(4-methoxyphenyl)-1H-indole-2-carboxamide;5-cyano-7-(4-methoxyphenyl)-1-methylindole-2-carboxamide;5-cyano-7-(4-nitrophenyl)-1H-indole-2-carboxamide?
The IUPAC name of 5-cyano-7-(4-methoxyphenyl)-1H-indole-2-carboxamide;5-cyano-7-(4-methoxyphenyl)-1-methylindole-2-carboxamide;5-cyano-7-(4-nitrophenyl)-1H-indole-2-carboxamide (CID 160812498) is 5-cyano-7-(4-methoxyphenyl)-1H-indole-2-carboxamide;5-cyano-7-(4-methoxyphenyl)-1-methylindole-2-carboxamide;5-cyano-7-(4-nitrophenyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 5-cyano-7-(4-methoxyphenyl)-1H-indole-2-carboxamide;5-cyano-7-(4-methoxyphenyl)-1-methylindole-2-carboxamide;5-cyano-7-(4-nitrophenyl)-1H-indole-2-carboxamide?
The canonical SMILES for 5-cyano-7-(4-methoxyphenyl)-1H-indole-2-carboxamide;5-cyano-7-(4-methoxyphenyl)-1-methylindole-2-carboxamide;5-cyano-7-(4-nitrophenyl)-1H-indole-2-carboxamide is COc1ccc(-c2cc(C#N)cc3cc(C(N)=O)[nH]c23)cc1.COc1ccc(-c2cc(C#N)cc3cc(C(N)=O)n(C)c23)cc1.N#Cc1cc(-c2ccc([N+](=O)[O-])cc2)c2[nH]c(C(N)=O)cc2c1.
What is the InChIKey of 5-cyano-7-(4-methoxyphenyl)-1H-indole-2-carboxamide;5-cyano-7-(4-methoxyphenyl)-1-methylindole-2-carboxamide;5-cyano-7-(4-nitrophenyl)-1H-indole-2-carboxamide?
The InChIKey is SEMCEKUHYZQPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2.C17H13N3O2.C16H10N4O3/c1-21-16(18(20)22)9-13-7-11(10-19)8-15(17(13)21)12-3-5-14(23-2)6-4-12;1-22-13-4-2-11(3-5-13)14-7-10(9-18)6-12-8-15(17(19)21)20-16(12)14;17-8-9-5-11-7-14(16(18)21)19-15(11)13(6-9)10-1-3-12(4-2-10)20(22)23/h3-9H,1-2H3,(H2,20,22);2-8,20H,1H3,(H2,19,21);1-7,19H,(H2,18,21).
What are the key properties of 5-cyano-7-(4-methoxyphenyl)-1H-indole-2-carboxamide;5-cyano-7-(4-methoxyphenyl)-1-methylindole-2-carboxamide;5-cyano-7-(4-nitrophenyl)-1H-indole-2-carboxamide?
5-cyano-7-(4-methoxyphenyl)-1H-indole-2-carboxamide;5-cyano-7-(4-methoxyphenyl)-1-methylindole-2-carboxamide;5-cyano-7-(4-nitrophenyl)-1H-indole-2-carboxamide has a molecular weight of 902.93 g/mol, XLogP of 8.35, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-7-(4-methoxyphenyl)-1H-indole-2-carboxamide;5-cyano-7-(4-methoxyphenyl)-1-methylindole-2-carboxamide;5-cyano-7-(4-nitrophenyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 160812498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).