4-methoxy-8-(4-methylpiperazin-1-yl)sulfonylindolo[2,1-b]quinazoline-6,12-dione

C21H20N4O5S — CID 505807

IUPAC4-methoxy-8-(4-methylpiperazin-1-yl)sulfonylindolo[2,1-b]quinazoline-6,12-dione
SMILESCOc1cccc2c(=O)n3c(nc12)C(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1-3
InChIInChI=1S/C21H20N4O5S/c1-23-8-10-24(11-9-23)31(28,29)13-6-7-16-15(12-13)19(26)20-22-18-14(21(27)25(16)20)4-3-5-17(18)30-2/h3-7,12H,8-11H2,1-2H3
InChIKeyCVNVGJRRVSMSKY-UHFFFAOYSA-N
MW440.48 g/mol
LogP0.87
Rot. Bonds3

About 4-methoxy-8-(4-methylpiperazin-1-yl)sulfonylindolo[2,1-b]quinazoline-6,12-dione

4-methoxy-8-(4-methylpiperazin-1-yl)sulfonylindolo[2,1-b]quinazoline-6,12-dione (PubChem CID 505807) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is 4-methoxy-8-(4-methylpiperazin-1-yl)sulfonylindolo[2,1-b]quinazoline-6,12-dione.

Molecular Properties

Compound Name4-methoxy-8-(4-methylpiperazin-1-yl)sulfonylindolo[2,1-b]quinazoline-6,12-dione
PubChem CID505807
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name4-methoxy-8-(4-methylpiperazin-1-yl)sulfonylindolo[2,1-b]quinazoline-6,12-dione
SMILESCOc1cccc2c(=O)n3c(nc12)C(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1-3
InChIInChI=1S/C21H20N4O5S/c1-23-8-10-24(11-9-23)31(28,29)13-6-7-16-15(12-13)19(26)20-22-18-14(21(27)25(16)20)4-3-5-17(18)30-2/h3-7,12H,8-11H2,1-2H3
InChIKeyCVNVGJRRVSMSKY-UHFFFAOYSA-N
XLogP0.87
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-8-(4-methylpiperazin-1-yl)sulfonylindolo[2,1-b]quinazoline-6,12-dione?
The IUPAC name of 4-methoxy-8-(4-methylpiperazin-1-yl)sulfonylindolo[2,1-b]quinazoline-6,12-dione (CID 505807) is 4-methoxy-8-(4-methylpiperazin-1-yl)sulfonylindolo[2,1-b]quinazoline-6,12-dione.
What is the SMILES notation for 4-methoxy-8-(4-methylpiperazin-1-yl)sulfonylindolo[2,1-b]quinazoline-6,12-dione?
The canonical SMILES for 4-methoxy-8-(4-methylpiperazin-1-yl)sulfonylindolo[2,1-b]quinazoline-6,12-dione is COc1cccc2c(=O)n3c(nc12)C(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1-3.
What is the InChIKey of 4-methoxy-8-(4-methylpiperazin-1-yl)sulfonylindolo[2,1-b]quinazoline-6,12-dione?
The InChIKey is CVNVGJRRVSMSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-23-8-10-24(11-9-23)31(28,29)13-6-7-16-15(12-13)19(26)20-22-18-14(21(27)25(16)20)4-3-5-17(18)30-2/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 4-methoxy-8-(4-methylpiperazin-1-yl)sulfonylindolo[2,1-b]quinazoline-6,12-dione?
4-methoxy-8-(4-methylpiperazin-1-yl)sulfonylindolo[2,1-b]quinazoline-6,12-dione has a molecular weight of 440.48 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-8-(4-methylpiperazin-1-yl)sulfonylindolo[2,1-b]quinazoline-6,12-dione is sourced from PubChem (CID 505807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).