3-[3-anilino-6-(4-methoxyphenyl)-6-phenyl-7H-indazol-1-yl]prop-2-enal

C29H25N3O2 — CID 87904461

IUPAC3-[3-anilino-6-(4-methoxyphenyl)-6-phenyl-7H-indazol-1-yl]prop-2-enal
SMILESCOc1ccc(C2(c3ccccc3)C=Cc3c(Nc4ccccc4)nn(C=CC=O)c3C2)cc1
InChIInChI=1S/C29H25N3O2/c1-34-25-15-13-23(14-16-25)29(22-9-4-2-5-10-22)18-17-26-27(21-29)32(19-8-20-33)31-28(26)30-24-11-6-3-7-12-24/h2-20H,21H2,1H3,(H,30,31)
InChIKeyFXZNOXDDFSPSDO-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.86
Rot. Bonds7

About 3-[3-anilino-6-(4-methoxyphenyl)-6-phenyl-7H-indazol-1-yl]prop-2-enal

3-[3-anilino-6-(4-methoxyphenyl)-6-phenyl-7H-indazol-1-yl]prop-2-enal (PubChem CID 87904461) has the molecular formula C29H25N3O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[3-anilino-6-(4-methoxyphenyl)-6-phenyl-7H-indazol-1-yl]prop-2-enal.

Molecular Properties

Compound Name3-[3-anilino-6-(4-methoxyphenyl)-6-phenyl-7H-indazol-1-yl]prop-2-enal
PubChem CID87904461
Molecular FormulaC29H25N3O2
Molecular Weight447.54 g/mol
Exact Mass447.19
IUPAC Name3-[3-anilino-6-(4-methoxyphenyl)-6-phenyl-7H-indazol-1-yl]prop-2-enal
SMILESCOc1ccc(C2(c3ccccc3)C=Cc3c(Nc4ccccc4)nn(C=CC=O)c3C2)cc1
InChIInChI=1S/C29H25N3O2/c1-34-25-15-13-23(14-16-25)29(22-9-4-2-5-10-22)18-17-26-27(21-29)32(19-8-20-33)31-28(26)30-24-11-6-3-7-12-24/h2-20H,21H2,1H3,(H,30,31)
InChIKeyFXZNOXDDFSPSDO-UHFFFAOYSA-N
XLogP5.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-anilino-6-(4-methoxyphenyl)-6-phenyl-7H-indazol-1-yl]prop-2-enal?
The IUPAC name of 3-[3-anilino-6-(4-methoxyphenyl)-6-phenyl-7H-indazol-1-yl]prop-2-enal (CID 87904461) is 3-[3-anilino-6-(4-methoxyphenyl)-6-phenyl-7H-indazol-1-yl]prop-2-enal.
What is the SMILES notation for 3-[3-anilino-6-(4-methoxyphenyl)-6-phenyl-7H-indazol-1-yl]prop-2-enal?
The canonical SMILES for 3-[3-anilino-6-(4-methoxyphenyl)-6-phenyl-7H-indazol-1-yl]prop-2-enal is COc1ccc(C2(c3ccccc3)C=Cc3c(Nc4ccccc4)nn(C=CC=O)c3C2)cc1.
What is the InChIKey of 3-[3-anilino-6-(4-methoxyphenyl)-6-phenyl-7H-indazol-1-yl]prop-2-enal?
The InChIKey is FXZNOXDDFSPSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2/c1-34-25-15-13-23(14-16-25)29(22-9-4-2-5-10-22)18-17-26-27(21-29)32(19-8-20-33)31-28(26)30-24-11-6-3-7-12-24/h2-20H,21H2,1H3,(H,30,31).
What are the key properties of 3-[3-anilino-6-(4-methoxyphenyl)-6-phenyl-7H-indazol-1-yl]prop-2-enal?
3-[3-anilino-6-(4-methoxyphenyl)-6-phenyl-7H-indazol-1-yl]prop-2-enal has a molecular weight of 447.54 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-anilino-6-(4-methoxyphenyl)-6-phenyl-7H-indazol-1-yl]prop-2-enal is sourced from PubChem (CID 87904461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).