4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one

C29H28N4O3 — CID 135687929

IUPAC4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc(-n2[nH]c(-c3ccccc3)c(/C(C)=N/CCc3c[nH]c4ccc(OC)cc34)c2=O)cc1
InChIInChI=1S/C29H28N4O3/c1-19(30-16-15-21-18-31-26-14-13-24(36-3)17-25(21)26)27-28(20-7-5-4-6-8-20)32-33(29(27)34)22-9-11-23(35-2)12-10-22/h4-14,17-18,31-32H,15-16H2,1-3H3/b30-19+
InChIKeyDWIQRXDDWQVWKT-NDZAJKAJSA-N
MW480.57 g/mol
LogP5.38
Rot. Bonds8

About 4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one

4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 135687929) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one
PubChem CID135687929
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc(-n2[nH]c(-c3ccccc3)c(/C(C)=N/CCc3c[nH]c4ccc(OC)cc34)c2=O)cc1
InChIInChI=1S/C29H28N4O3/c1-19(30-16-15-21-18-31-26-14-13-24(36-3)17-25(21)26)27-28(20-7-5-4-6-8-20)32-33(29(27)34)22-9-11-23(35-2)12-10-22/h4-14,17-18,31-32H,15-16H2,1-3H3/b30-19+
InChIKeyDWIQRXDDWQVWKT-NDZAJKAJSA-N
XLogP5.38
TPSA84.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one
CID 135728458
4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135717763
4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135727881
4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one
CID 135717825
2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728634
4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one
CID 135687608
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135728808
2-(4-fluorophenyl)-4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135648620
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135629004
2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135687645
4-[N-[(2-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135624722
4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728828

Frequently Asked Questions

What is the IUPAC name of 4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one (CID 135687929) is 4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one is COc1ccc(-n2[nH]c(-c3ccccc3)c(/C(C)=N/CCc3c[nH]c4ccc(OC)cc34)c2=O)cc1.
What is the InChIKey of 4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one?
The InChIKey is DWIQRXDDWQVWKT-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-19(30-16-15-21-18-31-26-14-13-24(36-3)17-25(21)26)27-28(20-7-5-4-6-8-20)32-33(29(27)34)22-9-11-23(35-2)12-10-22/h4-14,17-18,31-32H,15-16H2,1-3H3/b30-19+.
What are the key properties of 4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one?
4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 480.57 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135687929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).