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

C32H26N4O4S — CID 71560200

IUPAC1'-[[5-methyl-1-(4-methylphenyl)sulfonylindol-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)ccc32)cc1
InChIInChI=1S/C32H26N4O4S/c1-20-11-14-24(15-12-20)41(39,40)36-23(18-22-17-21(2)13-16-28(22)36)19-35-29-10-6-4-8-26(29)32(31(35)38)33-27-9-5-3-7-25(27)30(37)34-32/h3-18,33H,19H2,1-2H3,(H,34,37)
InChIKeyPYYORKGRDXKHOF-UHFFFAOYSA-N
MW562.65 g/mol
LogP5.05
Rot. Bonds4

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

1'-[[5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione (PubChem CID 71560200) has the molecular formula C32H26N4O4S and a molecular weight of 562.65 g/mol. Its IUPAC name is 1'-[[5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione.

Molecular Properties

Compound Name1'-[[5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione
PubChem CID71560200
Molecular FormulaC32H26N4O4S
Molecular Weight562.65 g/mol
Exact Mass562.17
IUPAC Name1'-[[5-methyl-1-(4-methylphenyl)sulfonylindol-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)ccc32)cc1
InChIInChI=1S/C32H26N4O4S/c1-20-11-14-24(15-12-20)41(39,40)36-23(18-22-17-21(2)13-16-28(22)36)19-35-29-10-6-4-8-26(29)32(31(35)38)33-27-9-5-3-7-25(27)30(37)34-32/h3-18,33H,19H2,1-2H3,(H,34,37)
InChIKeyPYYORKGRDXKHOF-UHFFFAOYSA-N
XLogP5.05
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[[5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione?
The IUPAC name of 1'-[[5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione (CID 71560200) is 1'-[[5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione.
What is the SMILES notation for 1'-[[5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione?
The canonical SMILES for 1'-[[5-methyl-1-(4-methylphenyl)sulfonylindol-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)ccc32)cc1.
What is the InChIKey of 1'-[[5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione?
The InChIKey is PYYORKGRDXKHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O4S/c1-20-11-14-24(15-12-20)41(39,40)36-23(18-22-17-21(2)13-16-28(22)36)19-35-29-10-6-4-8-26(29)32(31(35)38)33-27-9-5-3-7-25(27)30(37)34-32/h3-18,33H,19H2,1-2H3,(H,34,37).
What are the key properties of 1'-[[5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione?
1'-[[5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione has a molecular weight of 562.65 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]spiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione is sourced from PubChem (CID 71560200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).