2-(1-benzyl-2-methylindol-3-yl)-N-[(Z)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]acetamide

C35H31N5O2 — CID 136695814

IUPAC2-(1-benzyl-2-methylindol-3-yl)-N-[(Z)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]acetamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C(=N\NC(=O)Cc1c(C)n(Cc2ccccc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C35H31N5O2/c1-24-33(35(42)40(38-24)28-18-10-5-11-19-28)34(27-16-8-4-9-17-27)37-36-32(41)22-30-25(2)39(23-26-14-6-3-7-15-26)31-21-13-12-20-29(30)31/h3-21,38H,22-23H2,1-2H3,(H,36,41)/b37-34-
InChIKeyACGAZEJIGPFZEN-LLLYXHGFSA-N
MW553.67 g/mol
LogP5.90
Rot. Bonds8

About 2-(1-benzyl-2-methylindol-3-yl)-N-[(Z)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]acetamide

2-(1-benzyl-2-methylindol-3-yl)-N-[(Z)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]acetamide (PubChem CID 136695814) has the molecular formula C35H31N5O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 2-(1-benzyl-2-methylindol-3-yl)-N-[(Z)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]acetamide.

Molecular Properties

Compound Name2-(1-benzyl-2-methylindol-3-yl)-N-[(Z)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]acetamide
PubChem CID136695814
Molecular FormulaC35H31N5O2
Molecular Weight553.67 g/mol
Exact Mass553.25
IUPAC Name2-(1-benzyl-2-methylindol-3-yl)-N-[(Z)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]acetamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C(=N\NC(=O)Cc1c(C)n(Cc2ccccc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C35H31N5O2/c1-24-33(35(42)40(38-24)28-18-10-5-11-19-28)34(27-16-8-4-9-17-27)37-36-32(41)22-30-25(2)39(23-26-14-6-3-7-15-26)31-21-13-12-20-29(30)31/h3-21,38H,22-23H2,1-2H3,(H,36,41)/b37-34-
InChIKeyACGAZEJIGPFZEN-LLLYXHGFSA-N
XLogP5.90
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 55.90
H-Bond Donors ≤ 52
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'}

Analyze 2-(1-benzyl-2-methylindol-3-yl)-N-[(Z)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(Z)-N-anilino-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 136900785
5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one
CID 3641993
2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid
CID 135921649
4-chloro-N-[(E)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide
CID 135921645
4-methyl-N-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide
CID 1039693
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126258425
4-[N-(2-aminophenyl)-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135948754
4-[N-(4-aminophenyl)-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135948755
ethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate
CID 142656903
5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 136869860
4-[C-(4-chlorophenyl)-N-prop-2-ynylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135541402
2-(4-chlorophenyl)-4-[N-[2-(dimethylamino)ethyl]-C-phenylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 136866237

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2-methylindol-3-yl)-N-[(Z)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]acetamide?
The IUPAC name of 2-(1-benzyl-2-methylindol-3-yl)-N-[(Z)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]acetamide (CID 136695814) is 2-(1-benzyl-2-methylindol-3-yl)-N-[(Z)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]acetamide.
What is the SMILES notation for 2-(1-benzyl-2-methylindol-3-yl)-N-[(Z)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]acetamide?
The canonical SMILES for 2-(1-benzyl-2-methylindol-3-yl)-N-[(Z)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]acetamide is Cc1[nH]n(-c2ccccc2)c(=O)c1/C(=N\NC(=O)Cc1c(C)n(Cc2ccccc2)c2ccccc12)c1ccccc1.
What is the InChIKey of 2-(1-benzyl-2-methylindol-3-yl)-N-[(Z)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]acetamide?
The InChIKey is ACGAZEJIGPFZEN-LLLYXHGFSA-N. The full InChI is InChI=1S/C35H31N5O2/c1-24-33(35(42)40(38-24)28-18-10-5-11-19-28)34(27-16-8-4-9-17-27)37-36-32(41)22-30-25(2)39(23-26-14-6-3-7-15-26)31-21-13-12-20-29(30)31/h3-21,38H,22-23H2,1-2H3,(H,36,41)/b37-34-.
What are the key properties of 2-(1-benzyl-2-methylindol-3-yl)-N-[(Z)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]acetamide?
2-(1-benzyl-2-methylindol-3-yl)-N-[(Z)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]acetamide has a molecular weight of 553.67 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2-methylindol-3-yl)-N-[(Z)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]acetamide is sourced from PubChem (CID 136695814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).