2-ethyl-5-methyl-N-[4-[3-[(4-morpholin-4-ylphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]pyrazole-3-carboxamide

C33H32N6O4 — CID 90925134

IUPAC2-ethyl-5-methyl-N-[4-[3-[(4-morpholin-4-ylphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]pyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1ccc(C(=O)c2ccc3c(c2)C(/C=N/c2ccc(N4CCOCC4)cc2)C(=O)N3)cc1
InChIInChI=1S/C33H32N6O4/c1-3-39-30(18-21(2)37-39)33(42)35-25-7-4-22(5-8-25)31(40)23-6-13-29-27(19-23)28(32(41)36-29)20-34-24-9-11-26(12-10-24)38-14-16-43-17-15-38/h4-13,18-20,28H,3,14-17H2,1-2H3,(H,35,42)(H,36,41)/b34-20+
InChIKeyDDUZUKAXGMRJAT-QXUDOOCXSA-N
MW576.66 g/mol
LogP4.97
Rot. Bonds8

About 2-ethyl-5-methyl-N-[4-[3-[(4-morpholin-4-ylphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]pyrazole-3-carboxamide

2-ethyl-5-methyl-N-[4-[3-[(4-morpholin-4-ylphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]pyrazole-3-carboxamide (PubChem CID 90925134) has the molecular formula C33H32N6O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is 2-ethyl-5-methyl-N-[4-[3-[(4-morpholin-4-ylphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-5-methyl-N-[4-[3-[(4-morpholin-4-ylphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]pyrazole-3-carboxamide
PubChem CID90925134
Molecular FormulaC33H32N6O4
Molecular Weight576.66 g/mol
Exact Mass576.25
IUPAC Name2-ethyl-5-methyl-N-[4-[3-[(4-morpholin-4-ylphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]pyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1ccc(C(=O)c2ccc3c(c2)C(/C=N/c2ccc(N4CCOCC4)cc2)C(=O)N3)cc1
InChIInChI=1S/C33H32N6O4/c1-3-39-30(18-21(2)37-39)33(42)35-25-7-4-22(5-8-25)31(40)23-6-13-29-27(19-23)28(32(41)36-29)20-34-24-9-11-26(12-10-24)38-14-16-43-17-15-38/h4-13,18-20,28H,3,14-17H2,1-2H3,(H,35,42)(H,36,41)/b34-20+
InChIKeyDDUZUKAXGMRJAT-QXUDOOCXSA-N
XLogP4.97
TPSA117.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.66
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-N-[4-[3-[(4-morpholin-4-ylphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-5-methyl-N-[4-[3-[(4-morpholin-4-ylphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]pyrazole-3-carboxamide (CID 90925134) is 2-ethyl-5-methyl-N-[4-[3-[(4-morpholin-4-ylphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-5-methyl-N-[4-[3-[(4-morpholin-4-ylphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-5-methyl-N-[4-[3-[(4-morpholin-4-ylphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]pyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)Nc1ccc(C(=O)c2ccc3c(c2)C(/C=N/c2ccc(N4CCOCC4)cc2)C(=O)N3)cc1.
What is the InChIKey of 2-ethyl-5-methyl-N-[4-[3-[(4-morpholin-4-ylphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]pyrazole-3-carboxamide?
The InChIKey is DDUZUKAXGMRJAT-QXUDOOCXSA-N. The full InChI is InChI=1S/C33H32N6O4/c1-3-39-30(18-21(2)37-39)33(42)35-25-7-4-22(5-8-25)31(40)23-6-13-29-27(19-23)28(32(41)36-29)20-34-24-9-11-26(12-10-24)38-14-16-43-17-15-38/h4-13,18-20,28H,3,14-17H2,1-2H3,(H,35,42)(H,36,41)/b34-20+.
What are the key properties of 2-ethyl-5-methyl-N-[4-[3-[(4-morpholin-4-ylphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]pyrazole-3-carboxamide?
2-ethyl-5-methyl-N-[4-[3-[(4-morpholin-4-ylphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 576.66 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-N-[4-[3-[(4-morpholin-4-ylphenyl)iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 90925134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).