formic acid;6-(4-methyl-1,4-diazepan-1-yl)-1-pyridin-3-ylsulfonylindole

C20H24N4O4S — CID 158586511

IUPACformic acid;6-(4-methyl-1,4-diazepan-1-yl)-1-pyridin-3-ylsulfonylindole
SMILESCN1CCCN(c2ccc3ccn(S(=O)(=O)c4cccnc4)c3c2)CC1.O=CO
InChIInChI=1S/C19H22N4O2S.CH2O2/c1-21-9-3-10-22(13-12-21)17-6-5-16-7-11-23(19(16)14-17)26(24,25)18-4-2-8-20-15-18;2-1-3/h2,4-8,11,14-15H,3,9-10,12-13H2,1H3;1H,(H,2,3)
InChIKeyHTWVDZOTOXPQRL-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.12
Rot. Bonds3

About formic acid;6-(4-methyl-1,4-diazepan-1-yl)-1-pyridin-3-ylsulfonylindole

formic acid;6-(4-methyl-1,4-diazepan-1-yl)-1-pyridin-3-ylsulfonylindole (PubChem CID 158586511) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is formic acid;6-(4-methyl-1,4-diazepan-1-yl)-1-pyridin-3-ylsulfonylindole.

Molecular Properties

Compound Nameformic acid;6-(4-methyl-1,4-diazepan-1-yl)-1-pyridin-3-ylsulfonylindole
PubChem CID158586511
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Nameformic acid;6-(4-methyl-1,4-diazepan-1-yl)-1-pyridin-3-ylsulfonylindole
SMILESCN1CCCN(c2ccc3ccn(S(=O)(=O)c4cccnc4)c3c2)CC1.O=CO
InChIInChI=1S/C19H22N4O2S.CH2O2/c1-21-9-3-10-22(13-12-21)17-6-5-16-7-11-23(19(16)14-17)26(24,25)18-4-2-8-20-15-18;2-1-3/h2,4-8,11,14-15H,3,9-10,12-13H2,1H3;1H,(H,2,3)
InChIKeyHTWVDZOTOXPQRL-UHFFFAOYSA-N
XLogP2.12
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

formic acid;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-6-(4-methylpiperazin-1-yl)indole
CID 157386126
3-ethyl-6-piperazin-1-yl-1-pyridin-3-ylsulfonylindazole;formic acid
CID 160703088
1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole
CID 158353083
6-[(2,3-difluoro-4-methylphenyl)methyl]-1-pyridin-3-ylsulfonylindole
CID 141441934
6-(6-chloropyrimidin-4-yl)oxy-1-pyridin-3-ylsulfonylindole
CID 141441836
1-(4-methoxyphenyl)sulfonyl-6-piperazin-1-ylindole
CID 59781304
7-(benzenesulfonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 171355489
1-phenyl-4-pyridin-3-ylsulfonylpiperazine
CID 23762699
formic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine
CID 159076413
ethane;1-methyl-4-pyridin-3-ylpiperazine
CID 144911309
6-(4-methyl-1,4-diazepan-1-yl)-2-pyridin-3-yl-2,3-dihydrochromen-4-one
CID 141386094
4-(4-methylpiperazin-1-yl)-2-pyridin-3-ylsulfonyl-1,3-dihydroisoindole
CID 142592094

Frequently Asked Questions

What is the IUPAC name of formic acid;6-(4-methyl-1,4-diazepan-1-yl)-1-pyridin-3-ylsulfonylindole?
The IUPAC name of formic acid;6-(4-methyl-1,4-diazepan-1-yl)-1-pyridin-3-ylsulfonylindole (CID 158586511) is formic acid;6-(4-methyl-1,4-diazepan-1-yl)-1-pyridin-3-ylsulfonylindole.
What is the SMILES notation for formic acid;6-(4-methyl-1,4-diazepan-1-yl)-1-pyridin-3-ylsulfonylindole?
The canonical SMILES for formic acid;6-(4-methyl-1,4-diazepan-1-yl)-1-pyridin-3-ylsulfonylindole is CN1CCCN(c2ccc3ccn(S(=O)(=O)c4cccnc4)c3c2)CC1.O=CO.
What is the InChIKey of formic acid;6-(4-methyl-1,4-diazepan-1-yl)-1-pyridin-3-ylsulfonylindole?
The InChIKey is HTWVDZOTOXPQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S.CH2O2/c1-21-9-3-10-22(13-12-21)17-6-5-16-7-11-23(19(16)14-17)26(24,25)18-4-2-8-20-15-18;2-1-3/h2,4-8,11,14-15H,3,9-10,12-13H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;6-(4-methyl-1,4-diazepan-1-yl)-1-pyridin-3-ylsulfonylindole?
formic acid;6-(4-methyl-1,4-diazepan-1-yl)-1-pyridin-3-ylsulfonylindole has a molecular weight of 416.50 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;6-(4-methyl-1,4-diazepan-1-yl)-1-pyridin-3-ylsulfonylindole is sourced from PubChem (CID 158586511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).