triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-3-yl]azanium

C21H28N3O5S+ — CID 177360691

IUPACtriethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-3-yl]azanium
SMILESCC[N+](CC)(CC)C1c2cc([N+](=O)[O-])ccc2N(S(=O)(=O)c2ccc(C)cc2)C1O
InChIInChI=1S/C21H28N3O5S/c1-5-24(6-2,7-3)20-18-14-16(23(26)27)10-13-19(18)22(21(20)25)30(28,29)17-11-8-15(4)9-12-17/h8-14,20-21,25H,5-7H2,1-4H3/q+1
InChIKeyKZXSSFBJVBJEEY-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.35
Rot. Bonds7

About triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-3-yl]azanium

triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-3-yl]azanium (PubChem CID 177360691) has the molecular formula C21H28N3O5S+ and a molecular weight of 434.54 g/mol. Its IUPAC name is triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-3-yl]azanium.

Molecular Properties

Compound Nametriethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-3-yl]azanium
PubChem CID177360691
Molecular FormulaC21H28N3O5S+
Molecular Weight434.54 g/mol
Exact Mass434.17
IUPAC Nametriethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-3-yl]azanium
SMILESCC[N+](CC)(CC)C1c2cc([N+](=O)[O-])ccc2N(S(=O)(=O)c2ccc(C)cc2)C1O
InChIInChI=1S/C21H28N3O5S/c1-5-24(6-2,7-3)20-18-14-16(23(26)27)10-13-19(18)22(21(20)25)30(28,29)17-11-8-15(4)9-12-17/h8-14,20-21,25H,5-7H2,1-4H3/q+1
InChIKeyKZXSSFBJVBJEEY-UHFFFAOYSA-N
XLogP3.35
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[5-cyano-2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-triethylazanium bromide
CID 177360683
triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide
CID 177360711
[1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-2-yl]methanol
CID 139227850
2,8-dimethyl-5-(4-nitrophenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 594036
(4R,4aR,9aS)-4-methoxy-9-(4-methylphenyl)sulfonyl-4a,6-dinitro-1,3,4,9a-tetrahydrocarbazol-2-one
CID 139189880
ethanol;1-methyl-4-nitrobenzene
CID 91088173
2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 3916547
(2-methyl-7-nitro-1H-isoquinolin-1-yl) 4-methylbenzenesulfonate
CID 88824169
4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole
CID 91681074
2-hydroxy-3-(N-methylanilino)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
CID 177360706
(2E)-2-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)azetidin-2-ylidene]-1-phenylethanone
CID 25135745
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781

Frequently Asked Questions

What is the IUPAC name of triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-3-yl]azanium?
The IUPAC name of triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-3-yl]azanium (CID 177360691) is triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-3-yl]azanium.
What is the SMILES notation for triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-3-yl]azanium?
The canonical SMILES for triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-3-yl]azanium is CC[N+](CC)(CC)C1c2cc([N+](=O)[O-])ccc2N(S(=O)(=O)c2ccc(C)cc2)C1O.
What is the InChIKey of triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-3-yl]azanium?
The InChIKey is KZXSSFBJVBJEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N3O5S/c1-5-24(6-2,7-3)20-18-14-16(23(26)27)10-13-19(18)22(21(20)25)30(28,29)17-11-8-15(4)9-12-17/h8-14,20-21,25H,5-7H2,1-4H3/q+1.
What are the key properties of triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-3-yl]azanium?
triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-3-yl]azanium has a molecular weight of 434.54 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-3-yl]azanium is sourced from PubChem (CID 177360691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).