5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid

C24H24N4O5S — CID 22285145

IUPAC5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid
SMILESCS(=O)(=O)N1CCN(Cc2ccc3c(c2)cc(-c2cc4ccccc4[nH]c2=O)n3C(=O)O)CC1
InChIInChI=1S/C24H24N4O5S/c1-34(32,33)27-10-8-26(9-11-27)15-16-6-7-21-18(12-16)14-22(28(21)24(30)31)19-13-17-4-2-3-5-20(17)25-23(19)29/h2-7,12-14H,8-11,15H2,1H3,(H,25,29)(H,30,31)
InChIKeyUBHQFOXDULMJDC-UHFFFAOYSA-N
MW480.55 g/mol
LogP2.75
Rot. Bonds4

About 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid

5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid (PubChem CID 22285145) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid
PubChem CID22285145
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC Name5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid
SMILESCS(=O)(=O)N1CCN(Cc2ccc3c(c2)cc(-c2cc4ccccc4[nH]c2=O)n3C(=O)O)CC1
InChIInChI=1S/C24H24N4O5S/c1-34(32,33)27-10-8-26(9-11-27)15-16-6-7-21-18(12-16)14-22(28(21)24(30)31)19-13-17-4-2-3-5-20(17)25-23(19)29/h2-7,12-14H,8-11,15H2,1H3,(H,25,29)(H,30,31)
InChIKeyUBHQFOXDULMJDC-UHFFFAOYSA-N
XLogP2.75
TPSA115.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid with MolForge

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Related Compounds

6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid
CID 22341793
tert-butyl 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)-1H-indole-3-carboxylate
CID 70113985
5-formyl-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid
CID 22285136
3-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one;methanesulfonic acid
CID 10164597
methanesulfonic acid;3-[5-[(4-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
CID 10163766
3-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668224
3-[5-(azetidin-1-ylmethyl)-1H-indol-2-yl]-1H-quinolin-2-one
CID 10131514
N-[[1-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperidin-4-yl]methyl]methanesulfonamide
CID 10226748
ethyl 3-[4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]piperazin-1-yl]propanoate
CID 20696666
tert-butyl 2-[7-chloro-3-[4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indol-2-yl]-2,3-dihydro-1H-isoindole-1-carbonyl]-2,3-dihydro-1H-isoindol-4-yl]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]indole-1-carboxylate
CID 174551717
3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668265
3-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 56759152

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid?
The IUPAC name of 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid (CID 22285145) is 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid.
What is the SMILES notation for 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid?
The canonical SMILES for 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid is CS(=O)(=O)N1CCN(Cc2ccc3c(c2)cc(-c2cc4ccccc4[nH]c2=O)n3C(=O)O)CC1.
What is the InChIKey of 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid?
The InChIKey is UBHQFOXDULMJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-34(32,33)27-10-8-26(9-11-27)15-16-6-7-21-18(12-16)14-22(28(21)24(30)31)19-13-17-4-2-3-5-20(17)25-23(19)29/h2-7,12-14H,8-11,15H2,1H3,(H,25,29)(H,30,31).
What are the key properties of 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid?
5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid has a molecular weight of 480.55 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid is sourced from PubChem (CID 22285145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).