ethyl 6-(4-methylpiperidin-1-yl)sulfonyl-1H-indole-2-carboxylate;ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate

C34H44N4O11S2 — CID 158385974

IUPACethyl 6-(4-methylpiperidin-1-yl)sulfonyl-1H-indole-2-carboxylate;ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-].CCOC(=O)c1cc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[nH]1
InChIInChI=1S/C17H22N2O7S.C17H22N2O4S/c1-3-26-17(21)16(20)10-13-4-5-14(11-15(13)19(22)23)27(24,25)18-8-6-12(2)7-9-18;1-3-23-17(20)16-10-13-4-5-14(11-15(13)18-16)24(21,22)19-8-6-12(2)7-9-19/h4-5,11-12H,3,6-10H2,1-2H3;4-5,10-12,18H,3,6-9H2,1-2H3
InChIKeyGWJMWHMULSPXEO-UHFFFAOYSA-N
MW748.88 g/mol
LogP4.46
Rot. Bonds11

About ethyl 6-(4-methylpiperidin-1-yl)sulfonyl-1H-indole-2-carboxylate;ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate

ethyl 6-(4-methylpiperidin-1-yl)sulfonyl-1H-indole-2-carboxylate;ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate (PubChem CID 158385974) has the molecular formula C34H44N4O11S2 and a molecular weight of 748.88 g/mol. Its IUPAC name is ethyl 6-(4-methylpiperidin-1-yl)sulfonyl-1H-indole-2-carboxylate;ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 6-(4-methylpiperidin-1-yl)sulfonyl-1H-indole-2-carboxylate;ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate
PubChem CID158385974
Molecular FormulaC34H44N4O11S2
Molecular Weight748.88 g/mol
Exact Mass748.24
IUPAC Nameethyl 6-(4-methylpiperidin-1-yl)sulfonyl-1H-indole-2-carboxylate;ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-].CCOC(=O)c1cc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[nH]1
InChIInChI=1S/C17H22N2O7S.C17H22N2O4S/c1-3-26-17(21)16(20)10-13-4-5-14(11-15(13)19(22)23)27(24,25)18-8-6-12(2)7-9-18;1-3-23-17(20)16-10-13-4-5-14(11-15(13)18-16)24(21,22)19-8-6-12(2)7-9-19/h4-5,11-12H,3,6-10H2,1-2H3;4-5,10-12,18H,3,6-9H2,1-2H3
InChIKeyGWJMWHMULSPXEO-UHFFFAOYSA-N
XLogP4.46
TPSA203.36 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.88
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate;4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 158733620
ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate
CID 17476824
ethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride
CID 119979896
1-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 18272338
2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide
CID 9251415
1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 4825459
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30425129
ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate
CID 10733409
1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 9212946
ethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate
CID 119977576
2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 4631761
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-methylpiperidin-1-yl)sulfonyl-1H-indole-2-carboxylate;ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate?
The IUPAC name of ethyl 6-(4-methylpiperidin-1-yl)sulfonyl-1H-indole-2-carboxylate;ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate (CID 158385974) is ethyl 6-(4-methylpiperidin-1-yl)sulfonyl-1H-indole-2-carboxylate;ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate.
What is the SMILES notation for ethyl 6-(4-methylpiperidin-1-yl)sulfonyl-1H-indole-2-carboxylate;ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate?
The canonical SMILES for ethyl 6-(4-methylpiperidin-1-yl)sulfonyl-1H-indole-2-carboxylate;ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate is CCOC(=O)C(=O)Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-].CCOC(=O)c1cc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[nH]1.
What is the InChIKey of ethyl 6-(4-methylpiperidin-1-yl)sulfonyl-1H-indole-2-carboxylate;ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate?
The InChIKey is GWJMWHMULSPXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O7S.C17H22N2O4S/c1-3-26-17(21)16(20)10-13-4-5-14(11-15(13)19(22)23)27(24,25)18-8-6-12(2)7-9-18;1-3-23-17(20)16-10-13-4-5-14(11-15(13)18-16)24(21,22)19-8-6-12(2)7-9-19/h4-5,11-12H,3,6-10H2,1-2H3;4-5,10-12,18H,3,6-9H2,1-2H3.
What are the key properties of ethyl 6-(4-methylpiperidin-1-yl)sulfonyl-1H-indole-2-carboxylate;ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate?
ethyl 6-(4-methylpiperidin-1-yl)sulfonyl-1H-indole-2-carboxylate;ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate has a molecular weight of 748.88 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-methylpiperidin-1-yl)sulfonyl-1H-indole-2-carboxylate;ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate is sourced from PubChem (CID 158385974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).