1'-[[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione

C32H23F3N4O4S — CID 71560199

IUPAC1'-[[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione
SMILESCc1ccc(S(=O)(=O)n2c(CN3C(=O)C4(NC(=O)c5ccccc5N4)c4ccccc43)cc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C32H23F3N4O4S/c1-19-10-13-23(14-11-19)44(42,43)39-22(17-20-16-21(32(33,34)35)12-15-27(20)39)18-38-28-9-5-3-7-25(28)31(30(38)41)36-26-8-4-2-6-24(26)29(40)37-31/h2-17,36H,18H2,1H3,(H,37,40)
InChIKeyZVVSMBOCHRYZNR-UHFFFAOYSA-N
MW616.62 g/mol
LogP5.76
Rot. Bonds4

About 1'-[[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione

1'-[[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione (PubChem CID 71560199) has the molecular formula C32H23F3N4O4S and a molecular weight of 616.62 g/mol. Its IUPAC name is 1'-[[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione.

Molecular Properties

Compound Name1'-[[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione
PubChem CID71560199
Molecular FormulaC32H23F3N4O4S
Molecular Weight616.62 g/mol
Exact Mass616.14
IUPAC Name1'-[[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione
SMILESCc1ccc(S(=O)(=O)n2c(CN3C(=O)C4(NC(=O)c5ccccc5N4)c4ccccc43)cc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C32H23F3N4O4S/c1-19-10-13-23(14-11-19)44(42,43)39-22(17-20-16-21(32(33,34)35)12-15-27(20)39)18-38-28-9-5-3-7-25(28)31(30(38)41)36-26-8-4-2-6-24(26)29(40)37-31/h2-17,36H,18H2,1H3,(H,37,40)
InChIKeyZVVSMBOCHRYZNR-UHFFFAOYSA-N
XLogP5.76
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.62
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione?
The IUPAC name of 1'-[[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione (CID 71560199) is 1'-[[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione.
What is the SMILES notation for 1'-[[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione?
The canonical SMILES for 1'-[[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione is Cc1ccc(S(=O)(=O)n2c(CN3C(=O)C4(NC(=O)c5ccccc5N4)c4ccccc43)cc3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of 1'-[[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione?
The InChIKey is ZVVSMBOCHRYZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N4O4S/c1-19-10-13-23(14-11-19)44(42,43)39-22(17-20-16-21(32(33,34)35)12-15-27(20)39)18-38-28-9-5-3-7-25(28)31(30(38)41)36-26-8-4-2-6-24(26)29(40)37-31/h2-17,36H,18H2,1H3,(H,37,40).
What are the key properties of 1'-[[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione?
1'-[[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione has a molecular weight of 616.62 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione is sourced from PubChem (CID 71560199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).