methanol;3-[5-[(4-methylsulfanylpiperazin-1-ium-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one

C24H29N4O2S+ — CID 142059869

IUPACmethanol;3-[5-[(4-methylsulfanylpiperazin-1-ium-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
SMILESCO.CSN1CC[NH+](Cc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1
InChIInChI=1S/C23H24N4OS.CH4O/c1-29-27-10-8-26(9-11-27)15-16-6-7-21-18(12-16)14-22(24-21)19-13-17-4-2-3-5-20(17)25-23(19)28;1-2/h2-7,12-14,24H,8-11,15H2,1H3,(H,25,28);2H,1H3/p+1
InChIKeySJVWJXWTARBEFD-UHFFFAOYSA-O
MW437.59 g/mol
LogP2.26
Rot. Bonds4

About methanol;3-[5-[(4-methylsulfanylpiperazin-1-ium-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one

methanol;3-[5-[(4-methylsulfanylpiperazin-1-ium-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one (PubChem CID 142059869) has the molecular formula C24H29N4O2S+ and a molecular weight of 437.59 g/mol. Its IUPAC name is methanol;3-[5-[(4-methylsulfanylpiperazin-1-ium-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Namemethanol;3-[5-[(4-methylsulfanylpiperazin-1-ium-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
PubChem CID142059869
Molecular FormulaC24H29N4O2S+
Molecular Weight437.59 g/mol
Exact Mass437.20
IUPAC Namemethanol;3-[5-[(4-methylsulfanylpiperazin-1-ium-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
SMILESCO.CSN1CC[NH+](Cc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1
InChIInChI=1S/C23H24N4OS.CH4O/c1-29-27-10-8-26(9-11-27)15-16-6-7-21-18(12-16)14-22(24-21)19-13-17-4-2-3-5-20(17)25-23(19)28;1-2/h2-7,12-14,24H,8-11,15H2,1H3,(H,25,28);2H,1H3/p+1
InChIKeySJVWJXWTARBEFD-UHFFFAOYSA-O
XLogP2.26
TPSA76.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanol;3-[5-[(4-methylsulfanylpiperazin-1-ium-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one?
The IUPAC name of methanol;3-[5-[(4-methylsulfanylpiperazin-1-ium-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one (CID 142059869) is methanol;3-[5-[(4-methylsulfanylpiperazin-1-ium-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one.
What is the SMILES notation for methanol;3-[5-[(4-methylsulfanylpiperazin-1-ium-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one?
The canonical SMILES for methanol;3-[5-[(4-methylsulfanylpiperazin-1-ium-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one is CO.CSN1CC[NH+](Cc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1.
What is the InChIKey of methanol;3-[5-[(4-methylsulfanylpiperazin-1-ium-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one?
The InChIKey is SJVWJXWTARBEFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N4OS.CH4O/c1-29-27-10-8-26(9-11-27)15-16-6-7-21-18(12-16)14-22(24-21)19-13-17-4-2-3-5-20(17)25-23(19)28;1-2/h2-7,12-14,24H,8-11,15H2,1H3,(H,25,28);2H,1H3/p+1.
What are the key properties of methanol;3-[5-[(4-methylsulfanylpiperazin-1-ium-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one?
methanol;3-[5-[(4-methylsulfanylpiperazin-1-ium-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one has a molecular weight of 437.59 g/mol, XLogP of 2.26, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;3-[5-[(4-methylsulfanylpiperazin-1-ium-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one is sourced from PubChem (CID 142059869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).