1-benzyl-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide

C25H27N5O — CID 5455223

IUPAC1-benzyl-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide
SMILESCCn1cc(/C=N\NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c(C)n1
InChIInChI=1S/C25H27N5O/c1-5-29-16-22(18(3)28-29)14-26-27-25(31)21-11-12-24-23(13-21)17(2)19(4)30(24)15-20-9-7-6-8-10-20/h6-14,16H,5,15H2,1-4H3,(H,27,31)/b26-14-
InChIKeyIJEIUYLDMUPBEV-WGARJPEWSA-N
MW413.53 g/mol
LogP4.60
Rot. Bonds6

About 1-benzyl-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide

1-benzyl-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide (PubChem CID 5455223) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 1-benzyl-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide
PubChem CID5455223
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name1-benzyl-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide
SMILESCCn1cc(/C=N\NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c(C)n1
InChIInChI=1S/C25H27N5O/c1-5-29-16-22(18(3)28-29)14-26-27-25(31)21-11-12-24-23(13-21)17(2)19(4)30(24)15-20-9-7-6-8-10-20/h6-14,16H,5,15H2,1-4H3,(H,27,31)/b26-14-
InChIKeyIJEIUYLDMUPBEV-WGARJPEWSA-N
XLogP4.60
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 1-benzyl-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide?
The IUPAC name of 1-benzyl-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide (CID 5455223) is 1-benzyl-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide is CCn1cc(/C=N\NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c(C)n1.
What is the InChIKey of 1-benzyl-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide?
The InChIKey is IJEIUYLDMUPBEV-WGARJPEWSA-N. The full InChI is InChI=1S/C25H27N5O/c1-5-29-16-22(18(3)28-29)14-26-27-25(31)21-11-12-24-23(13-21)17(2)19(4)30(24)15-20-9-7-6-8-10-20/h6-14,16H,5,15H2,1-4H3,(H,27,31)/b26-14-.
What are the key properties of 1-benzyl-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide?
1-benzyl-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide has a molecular weight of 413.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide is sourced from PubChem (CID 5455223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).