3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one

C30H30N6O2 — CID 1037956

IUPAC3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
SMILESCc1c(/N=C2/C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C30H30N6O2/c1-22-27(30(38)36(32(22)2)24-13-7-4-8-14-24)31-28-25-15-9-10-16-26(25)35(29(28)37)21-33-17-19-34(20-18-33)23-11-5-3-6-12-23/h3-16H,17-21H2,1-2H3/b31-28+
InChIKeyRFPHANYWQONEJB-CCFHIKDMSA-N
MW506.61 g/mol
LogP3.73
Rot. Bonds5

About 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one

3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one (PubChem CID 1037956) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one.

Molecular Properties

Compound Name3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
PubChem CID1037956
Molecular FormulaC30H30N6O2
Molecular Weight506.61 g/mol
Exact Mass506.24
IUPAC Name3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
SMILESCc1c(/N=C2/C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C30H30N6O2/c1-22-27(30(38)36(32(22)2)24-13-7-4-8-14-24)31-28-25-15-9-10-16-26(25)35(29(28)37)21-33-17-19-34(20-18-33)23-11-5-3-6-12-23/h3-16H,17-21H2,1-2H3/b31-28+
InChIKeyRFPHANYWQONEJB-CCFHIKDMSA-N
XLogP3.73
TPSA66.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one?
The IUPAC name of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one (CID 1037956) is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one.
What is the SMILES notation for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one?
The canonical SMILES for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one is Cc1c(/N=C2/C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccccc32)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one?
The InChIKey is RFPHANYWQONEJB-CCFHIKDMSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-22-27(30(38)36(32(22)2)24-13-7-4-8-14-24)31-28-25-15-9-10-16-26(25)35(29(28)37)21-33-17-19-34(20-18-33)23-11-5-3-6-12-23/h3-16H,17-21H2,1-2H3/b31-28+.
What are the key properties of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one?
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one has a molecular weight of 506.61 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one is sourced from PubChem (CID 1037956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).