3'-(3-oxobenzo[f]chromen-2-yl)-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one

C29H19N3O3 — CID 139228172

IUPAC3'-(3-oxobenzo[f]chromen-2-yl)-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one
SMILESO=C1Nc2ccccc2C12CC(c1cc3c(ccc4ccccc43)oc1=O)=NN2c1ccccc1
InChIInChI=1S/C29H19N3O3/c33-27-22(16-21-20-11-5-4-8-18(20)14-15-26(21)35-27)25-17-29(32(31-25)19-9-2-1-3-10-19)23-12-6-7-13-24(23)30-28(29)34/h1-16H,17H2,(H,30,34)
InChIKeyRCIBUPVTCOYDJS-UHFFFAOYSA-N
MW457.49 g/mol
LogP5.41
Rot. Bonds2

About 3'-(3-oxobenzo[f]chromen-2-yl)-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one

3'-(3-oxobenzo[f]chromen-2-yl)-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one (PubChem CID 139228172) has the molecular formula C29H19N3O3 and a molecular weight of 457.49 g/mol. Its IUPAC name is 3'-(3-oxobenzo[f]chromen-2-yl)-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one.

Molecular Properties

Compound Name3'-(3-oxobenzo[f]chromen-2-yl)-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one
PubChem CID139228172
Molecular FormulaC29H19N3O3
Molecular Weight457.49 g/mol
Exact Mass457.14
IUPAC Name3'-(3-oxobenzo[f]chromen-2-yl)-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one
SMILESO=C1Nc2ccccc2C12CC(c1cc3c(ccc4ccccc43)oc1=O)=NN2c1ccccc1
InChIInChI=1S/C29H19N3O3/c33-27-22(16-21-20-11-5-4-8-18(20)14-15-26(21)35-27)25-17-29(32(31-25)19-9-2-1-3-10-19)23-12-6-7-13-24(23)30-28(29)34/h1-16H,17H2,(H,30,34)
InChIKeyRCIBUPVTCOYDJS-UHFFFAOYSA-N
XLogP5.41
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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(3E)-3-[2-oxo-2-(3-oxobenzo[f]chromen-2-yl)ethylidene]-1H-indol-2-one
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2-(3,5-dimethyl-1,4-diphenylpyrazolo[5,4-b]pyridin-6-yl)benzo[f]chromen-3-one
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Frequently Asked Questions

What is the IUPAC name of 3'-(3-oxobenzo[f]chromen-2-yl)-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one?
The IUPAC name of 3'-(3-oxobenzo[f]chromen-2-yl)-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one (CID 139228172) is 3'-(3-oxobenzo[f]chromen-2-yl)-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one.
What is the SMILES notation for 3'-(3-oxobenzo[f]chromen-2-yl)-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one?
The canonical SMILES for 3'-(3-oxobenzo[f]chromen-2-yl)-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one is O=C1Nc2ccccc2C12CC(c1cc3c(ccc4ccccc43)oc1=O)=NN2c1ccccc1.
What is the InChIKey of 3'-(3-oxobenzo[f]chromen-2-yl)-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one?
The InChIKey is RCIBUPVTCOYDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O3/c33-27-22(16-21-20-11-5-4-8-18(20)14-15-26(21)35-27)25-17-29(32(31-25)19-9-2-1-3-10-19)23-12-6-7-13-24(23)30-28(29)34/h1-16H,17H2,(H,30,34).
What are the key properties of 3'-(3-oxobenzo[f]chromen-2-yl)-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one?
3'-(3-oxobenzo[f]chromen-2-yl)-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one has a molecular weight of 457.49 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(3-oxobenzo[f]chromen-2-yl)-1'-phenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one is sourced from PubChem (CID 139228172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).