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

C26H29N5O — CID 6875061

IUPAC1-benzyl-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide
SMILESCCn1nc(C)c(/C=N/NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C
InChIInChI=1S/C26H29N5O/c1-6-31-20(5)24(18(3)29-31)15-27-28-26(32)22-12-13-25-23(14-22)17(2)19(4)30(25)16-21-10-8-7-9-11-21/h7-15H,6,16H2,1-5H3,(H,28,32)/b27-15+
InChIKeyXEFWFPZSPGGVAZ-JFLMPSFJSA-N
MW427.55 g/mol
LogP4.90
Rot. Bonds6

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

1-benzyl-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide (PubChem CID 6875061) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-benzyl-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide
PubChem CID6875061
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name1-benzyl-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide
SMILESCCn1nc(C)c(/C=N/NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C
InChIInChI=1S/C26H29N5O/c1-6-31-20(5)24(18(3)29-31)15-27-28-26(32)22-12-13-25-23(14-22)17(2)19(4)30(25)16-21-10-8-7-9-11-21/h7-15H,6,16H2,1-5H3,(H,28,32)/b27-15+
InChIKeyXEFWFPZSPGGVAZ-JFLMPSFJSA-N
XLogP4.90
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.90
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-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide?
The IUPAC name of 1-benzyl-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide (CID 6875061) is 1-benzyl-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide is CCn1nc(C)c(/C=N/NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C.
What is the InChIKey of 1-benzyl-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide?
The InChIKey is XEFWFPZSPGGVAZ-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H29N5O/c1-6-31-20(5)24(18(3)29-31)15-27-28-26(32)22-12-13-25-23(14-22)17(2)19(4)30(25)16-21-10-8-7-9-11-21/h7-15H,6,16H2,1-5H3,(H,28,32)/b27-15+.
What are the key properties of 1-benzyl-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide?
1-benzyl-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide is sourced from PubChem (CID 6875061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).