ethyl 2-[1-(benzenesulfonyl)-3-nitroindol-5-yl]pyridine-4-carboxylate

C22H17N3O6S — CID 67107399

IUPACethyl 2-[1-(benzenesulfonyl)-3-nitroindol-5-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2ccc3c(c2)c([N+](=O)[O-])cn3S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H17N3O6S/c1-2-31-22(26)16-10-11-23-19(13-16)15-8-9-20-18(12-15)21(25(27)28)14-24(20)32(29,30)17-6-4-3-5-7-17/h3-14H,2H2,1H3
InChIKeyHFXOGHMWEURFTN-UHFFFAOYSA-N
MW451.46 g/mol
LogP4.03
Rot. Bonds6

About ethyl 2-[1-(benzenesulfonyl)-3-nitroindol-5-yl]pyridine-4-carboxylate

ethyl 2-[1-(benzenesulfonyl)-3-nitroindol-5-yl]pyridine-4-carboxylate (PubChem CID 67107399) has the molecular formula C22H17N3O6S and a molecular weight of 451.46 g/mol. Its IUPAC name is ethyl 2-[1-(benzenesulfonyl)-3-nitroindol-5-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(benzenesulfonyl)-3-nitroindol-5-yl]pyridine-4-carboxylate
PubChem CID67107399
Molecular FormulaC22H17N3O6S
Molecular Weight451.46 g/mol
Exact Mass451.08
IUPAC Nameethyl 2-[1-(benzenesulfonyl)-3-nitroindol-5-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2ccc3c(c2)c([N+](=O)[O-])cn3S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H17N3O6S/c1-2-31-22(26)16-10-11-23-19(13-16)15-8-9-20-18(12-15)21(25(27)28)14-24(20)32(29,30)17-6-4-3-5-7-17/h3-14H,2H2,1H3
InChIKeyHFXOGHMWEURFTN-UHFFFAOYSA-N
XLogP4.03
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridine-5-carboxylate
CID 25169786
Tert-butyl 1-(2-nitrophenyl)sulfonylpyrrolo[3,2-b]pyridine-6-carboxylate
CID 56672046
2-(1-isopropyl-3-nitro-1H-indol-5-yl)isonicotinic acid
CID 51353194
Ethyl 1-(benzenesulfonyl)indole-6-carboxylate
CID 14811312
Bgmdyqsruktgbi-uhfffaoysa-
CID 50936698
Ethyl 2-[1-(4-methylphenyl)sulfonylindol-3-yl]pyridine-4-carboxylate
CID 24809607
Ethyl 4-[1-(benzenesulfonyl)indol-3-yl]benzoate
CID 89947521
4-[3-(2-Fluoro-pyridin-3-yl)-indole-1-sulfonyl]-benzoic acid methyl ester
CID 67023169
Methyl 2-[[1-(benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]pyridine-4-carboxylate
CID 126507062
2-[[1-(Benzenesulfonyl)-5-(trifluoromethyl)indol-2-yl]methyl]-3-methylpyridine-4-carboxylic acid
CID 126507064
Methyl 1-(4-methylphenyl)sulfonyl-2-[[5-(trifluoromethyl)pyridin-2-yl]methyl]indole-5-carboxylate
CID 126522301
methyl 2,5-difluoro-4-[(3-nitro-1H-indol-6-yl)sulfonylamino]benzoate
CID 130324065

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(benzenesulfonyl)-3-nitroindol-5-yl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[1-(benzenesulfonyl)-3-nitroindol-5-yl]pyridine-4-carboxylate (CID 67107399) is ethyl 2-[1-(benzenesulfonyl)-3-nitroindol-5-yl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-(benzenesulfonyl)-3-nitroindol-5-yl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[1-(benzenesulfonyl)-3-nitroindol-5-yl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(-c2ccc3c(c2)c([N+](=O)[O-])cn3S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of ethyl 2-[1-(benzenesulfonyl)-3-nitroindol-5-yl]pyridine-4-carboxylate?
The InChIKey is HFXOGHMWEURFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6S/c1-2-31-22(26)16-10-11-23-19(13-16)15-8-9-20-18(12-15)21(25(27)28)14-24(20)32(29,30)17-6-4-3-5-7-17/h3-14H,2H2,1H3.
What are the key properties of ethyl 2-[1-(benzenesulfonyl)-3-nitroindol-5-yl]pyridine-4-carboxylate?
ethyl 2-[1-(benzenesulfonyl)-3-nitroindol-5-yl]pyridine-4-carboxylate has a molecular weight of 451.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(benzenesulfonyl)-3-nitroindol-5-yl]pyridine-4-carboxylate is sourced from PubChem (CID 67107399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).