3-[5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one

C22H22N4O3S — CID 5329380

IUPAC3-[5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one
SMILESCN1CCN(S(=O)(=O)c2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1
InChIInChI=1S/C22H22N4O3S/c1-25-8-10-26(11-9-25)30(28,29)17-6-7-20-16(12-17)14-21(23-20)18-13-15-4-2-3-5-19(15)24-22(18)27/h2-7,12-14,23H,8-11H2,1H3,(H,24,27)
InChIKeySAABNBWPYRMLHN-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.61
Rot. Bonds3

About 3-[5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one

3-[5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one (PubChem CID 5329380) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-[5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one
PubChem CID5329380
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name3-[5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one
SMILESCN1CCN(S(=O)(=O)c2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1
InChIInChI=1S/C22H22N4O3S/c1-25-8-10-26(11-9-25)30(28,29)17-6-7-20-16(12-17)14-21(23-20)18-13-15-4-2-3-5-19(15)24-22(18)27/h2-7,12-14,23H,8-11H2,1H3,(H,24,27)
InChIKeySAABNBWPYRMLHN-UHFFFAOYSA-N
XLogP2.61
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one?
The IUPAC name of 3-[5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one (CID 5329380) is 3-[5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one?
The canonical SMILES for 3-[5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one is CN1CCN(S(=O)(=O)c2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1.
What is the InChIKey of 3-[5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one?
The InChIKey is SAABNBWPYRMLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-25-8-10-26(11-9-25)30(28,29)17-6-7-20-16(12-17)14-21(23-20)18-13-15-4-2-3-5-19(15)24-22(18)27/h2-7,12-14,23H,8-11H2,1H3,(H,24,27).
What are the key properties of 3-[5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one?
3-[5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one has a molecular weight of 422.51 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylpiperazin-1-yl)sulfonyl-1H-indol-2-yl]-1H-quinolin-2-one is sourced from PubChem (CID 5329380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).