1-methyl-5-piperidin-1-ylsulfonylindole-3-carbaldehyde

C15H18N2O3S — CID 4070689

IUPAC1-methyl-5-piperidin-1-ylsulfonylindole-3-carbaldehyde
SMILESCn1cc(C=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C15H18N2O3S/c1-16-10-12(11-18)14-9-13(5-6-15(14)16)21(19,20)17-7-3-2-4-8-17/h5-6,9-11H,2-4,7-8H2,1H3
InChIKeyARDAVFQBCSEPAF-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.17
Rot. Bonds3

About 1-methyl-5-piperidin-1-ylsulfonylindole-3-carbaldehyde

1-methyl-5-piperidin-1-ylsulfonylindole-3-carbaldehyde (PubChem CID 4070689) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-methyl-5-piperidin-1-ylsulfonylindole-3-carbaldehyde.

Molecular Properties

Compound Name1-methyl-5-piperidin-1-ylsulfonylindole-3-carbaldehyde
PubChem CID4070689
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name1-methyl-5-piperidin-1-ylsulfonylindole-3-carbaldehyde
SMILESCn1cc(C=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C15H18N2O3S/c1-16-10-12(11-18)14-9-13(5-6-15(14)16)21(19,20)17-7-3-2-4-8-17/h5-6,9-11H,2-4,7-8H2,1H3
InChIKeyARDAVFQBCSEPAF-UHFFFAOYSA-N
XLogP2.17
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5-(4-methylpiperazin-1-yl)sulfonylindole
CID 169298772
1-ethyl-5-morpholin-4-ylsulfonylindole-3-carbaldehyde
CID 4166421
1-(2-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 21157603
1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 92657606
5-(azepan-1-ylsulfonyl)-1-methylbenzimidazole
CID 110760298
1-methyl-4-oxo-N,N-dipropyl-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 15996290
6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide
CID 20859157
1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859099
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-methyl-6-morpholin-4-ylsulfonyl-3-(pyrrolidine-1-carbonyl)quinolin-4-one
CID 20859121
2-(4-methylphenyl)-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 3842610
2-hydroxy-5-(4-piperidin-1-ylsulfonylphenyl)benzaldehyde
CID 53220683

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-piperidin-1-ylsulfonylindole-3-carbaldehyde?
The IUPAC name of 1-methyl-5-piperidin-1-ylsulfonylindole-3-carbaldehyde (CID 4070689) is 1-methyl-5-piperidin-1-ylsulfonylindole-3-carbaldehyde.
What is the SMILES notation for 1-methyl-5-piperidin-1-ylsulfonylindole-3-carbaldehyde?
The canonical SMILES for 1-methyl-5-piperidin-1-ylsulfonylindole-3-carbaldehyde is Cn1cc(C=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 1-methyl-5-piperidin-1-ylsulfonylindole-3-carbaldehyde?
The InChIKey is ARDAVFQBCSEPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-16-10-12(11-18)14-9-13(5-6-15(14)16)21(19,20)17-7-3-2-4-8-17/h5-6,9-11H,2-4,7-8H2,1H3.
What are the key properties of 1-methyl-5-piperidin-1-ylsulfonylindole-3-carbaldehyde?
1-methyl-5-piperidin-1-ylsulfonylindole-3-carbaldehyde has a molecular weight of 306.39 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-piperidin-1-ylsulfonylindole-3-carbaldehyde is sourced from PubChem (CID 4070689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).