3-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one;methanesulfonic acid

C25H28N4O6S — CID 10164597

IUPAC3-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(CO)N1CCN(Cc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1
InChIInChI=1S/C24H24N4O3.CH4O3S/c29-15-23(30)28-9-7-27(8-10-28)14-16-5-6-21-18(11-16)13-22(25-21)19-12-17-3-1-2-4-20(17)26-24(19)31;1-5(2,3)4/h1-6,11-13,25,29H,7-10,14-15H2,(H,26,31);1H3,(H,2,3,4)
InChIKeyHRYQDANDNSFHET-UHFFFAOYSA-N
MW512.59 g/mol
LogP1.82
Rot. Bonds4

About 3-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one;methanesulfonic acid

3-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one;methanesulfonic acid (PubChem CID 10164597) has the molecular formula C25H28N4O6S and a molecular weight of 512.59 g/mol. Its IUPAC name is 3-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one;methanesulfonic acid.

Molecular Properties

Compound Name3-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one;methanesulfonic acid
PubChem CID10164597
Molecular FormulaC25H28N4O6S
Molecular Weight512.59 g/mol
Exact Mass512.17
IUPAC Name3-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(CO)N1CCN(Cc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1
InChIInChI=1S/C24H24N4O3.CH4O3S/c29-15-23(30)28-9-7-27(8-10-28)14-16-5-6-21-18(11-16)13-22(25-21)19-12-17-3-1-2-4-20(17)26-24(19)31;1-5(2,3)4/h1-6,11-13,25,29H,7-10,14-15H2,(H,26,31);1H3,(H,2,3,4)
InChIKeyHRYQDANDNSFHET-UHFFFAOYSA-N
XLogP1.82
TPSA146.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one;methanesulfonic acid with MolForge

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Related Compounds

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
3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668265
3-[5-(hydroxymethyl)-1H-indol-2-yl]-1H-quinolin-2-one
CID 174398264
3-[5-[(3-aminopyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668304
3-[5-(methylaminomethyl)-1H-indol-2-yl]-1H-quinolin-2-one
CID 142218394
5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid
CID 22285145
methanol;3-[5-[(4-methylsulfanylpiperazin-1-ium-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
CID 142059869
6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(2-oxo-1H-quinolin-3-yl)indole-1-carboxylic acid
CID 22341793

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one;methanesulfonic acid?
The IUPAC name of 3-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one;methanesulfonic acid (CID 10164597) is 3-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one;methanesulfonic acid.
What is the SMILES notation for 3-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one;methanesulfonic acid?
The canonical SMILES for 3-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one;methanesulfonic acid is CS(=O)(=O)O.O=C(CO)N1CCN(Cc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1.
What is the InChIKey of 3-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one;methanesulfonic acid?
The InChIKey is HRYQDANDNSFHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3.CH4O3S/c29-15-23(30)28-9-7-27(8-10-28)14-16-5-6-21-18(11-16)13-22(25-21)19-12-17-3-1-2-4-20(17)26-24(19)31;1-5(2,3)4/h1-6,11-13,25,29H,7-10,14-15H2,(H,26,31);1H3,(H,2,3,4).
What are the key properties of 3-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one;methanesulfonic acid?
3-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one;methanesulfonic acid has a molecular weight of 512.59 g/mol, XLogP of 1.82, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-1H-indol-2-yl]-1H-quinolin-2-one;methanesulfonic acid is sourced from PubChem (CID 10164597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).