1'-benzyl-7',8'-dimethoxy-3'-phenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one

C32H26N4O3 — CID 2877433

IUPAC1'-benzyl-7',8'-dimethoxy-3'-phenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one
SMILESCOc1cc2c(cc1OC)C1(Nc3c-2c(Cc2ccccc2)nn3-c2ccccc2)C(=O)Nc2ccccc21
InChIInChI=1S/C32H26N4O3/c1-38-27-18-22-24(19-28(27)39-2)32(23-15-9-10-16-25(23)33-31(32)37)34-30-29(22)26(17-20-11-5-3-6-12-20)35-36(30)21-13-7-4-8-14-21/h3-16,18-19,34H,17H2,1-2H3,(H,33,37)
InChIKeyVVVYZJBMPNOAQU-UHFFFAOYSA-N
MW514.59 g/mol
LogP5.77
Rot. Bonds5

About 1'-benzyl-7',8'-dimethoxy-3'-phenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one

1'-benzyl-7',8'-dimethoxy-3'-phenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one (PubChem CID 2877433) has the molecular formula C32H26N4O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is 1'-benzyl-7',8'-dimethoxy-3'-phenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one.

Molecular Properties

Compound Name1'-benzyl-7',8'-dimethoxy-3'-phenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one
PubChem CID2877433
Molecular FormulaC32H26N4O3
Molecular Weight514.59 g/mol
Exact Mass514.20
IUPAC Name1'-benzyl-7',8'-dimethoxy-3'-phenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one
SMILESCOc1cc2c(cc1OC)C1(Nc3c-2c(Cc2ccccc2)nn3-c2ccccc2)C(=O)Nc2ccccc21
InChIInChI=1S/C32H26N4O3/c1-38-27-18-22-24(19-28(27)39-2)32(23-15-9-10-16-25(23)33-31(32)37)34-30-29(22)26(17-20-11-5-3-6-12-20)35-36(30)21-13-7-4-8-14-21/h3-16,18-19,34H,17H2,1-2H3,(H,33,37)
InChIKeyVVVYZJBMPNOAQU-UHFFFAOYSA-N
XLogP5.77
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-7',8'-dimethoxy-3'-phenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one?
The IUPAC name of 1'-benzyl-7',8'-dimethoxy-3'-phenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one (CID 2877433) is 1'-benzyl-7',8'-dimethoxy-3'-phenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one.
What is the SMILES notation for 1'-benzyl-7',8'-dimethoxy-3'-phenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one?
The canonical SMILES for 1'-benzyl-7',8'-dimethoxy-3'-phenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one is COc1cc2c(cc1OC)C1(Nc3c-2c(Cc2ccccc2)nn3-c2ccccc2)C(=O)Nc2ccccc21.
What is the InChIKey of 1'-benzyl-7',8'-dimethoxy-3'-phenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one?
The InChIKey is VVVYZJBMPNOAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O3/c1-38-27-18-22-24(19-28(27)39-2)32(23-15-9-10-16-25(23)33-31(32)37)34-30-29(22)26(17-20-11-5-3-6-12-20)35-36(30)21-13-7-4-8-14-21/h3-16,18-19,34H,17H2,1-2H3,(H,33,37).
What are the key properties of 1'-benzyl-7',8'-dimethoxy-3'-phenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one?
1'-benzyl-7',8'-dimethoxy-3'-phenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one has a molecular weight of 514.59 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-7',8'-dimethoxy-3'-phenylspiro[1H-indole-3,5'-4H-pyrazolo[5,4-c]isoquinoline]-2-one is sourced from PubChem (CID 2877433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).