1,3-dimethyl-5-nitro-3-prop-2-enyl-2-(2-thiophen-2-ylethenyl)indol-1-ium

C19H19N2O2S+ — CID 76746237

IUPAC1,3-dimethyl-5-nitro-3-prop-2-enyl-2-(2-thiophen-2-ylethenyl)indol-1-ium
SMILESC=CCC1(C)C(C=Cc2cccs2)=[N+](C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H19N2O2S/c1-4-11-19(2)16-13-14(21(22)23)7-9-17(16)20(3)18(19)10-8-15-6-5-12-24-15/h4-10,12-13H,1,11H2,2-3H3/q+1
InChIKeyCHMSVHPRNXZHIC-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.93
Rot. Bonds5

About 1,3-dimethyl-5-nitro-3-prop-2-enyl-2-(2-thiophen-2-ylethenyl)indol-1-ium

1,3-dimethyl-5-nitro-3-prop-2-enyl-2-(2-thiophen-2-ylethenyl)indol-1-ium (PubChem CID 76746237) has the molecular formula C19H19N2O2S+ and a molecular weight of 339.44 g/mol. Its IUPAC name is 1,3-dimethyl-5-nitro-3-prop-2-enyl-2-(2-thiophen-2-ylethenyl)indol-1-ium.

Molecular Properties

Compound Name1,3-dimethyl-5-nitro-3-prop-2-enyl-2-(2-thiophen-2-ylethenyl)indol-1-ium
PubChem CID76746237
Molecular FormulaC19H19N2O2S+
Molecular Weight339.44 g/mol
Exact Mass339.12
IUPAC Name1,3-dimethyl-5-nitro-3-prop-2-enyl-2-(2-thiophen-2-ylethenyl)indol-1-ium
SMILESC=CCC1(C)C(C=Cc2cccs2)=[N+](C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H19N2O2S/c1-4-11-19(2)16-13-14(21(22)23)7-9-17(16)20(3)18(19)10-8-15-6-5-12-24-15/h4-10,12-13H,1,11H2,2-3H3/q+1
InChIKeyCHMSVHPRNXZHIC-UHFFFAOYSA-N
XLogP4.93
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-3-prop-2-enyl-2-[(E)-2-thiophen-2-ylethenyl]-5-(trifluoromethyl)indol-1-ium
CID 89076274
5-bromo-1,3-dimethyl-2-[(E)-2-phenylethenyl]-3-prop-2-enylindol-1-ium
CID 59601826
N,N-diethyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine;yttrium
CID 160572178
N,N-dipropyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine
CID 59920075
3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole
CID 76785083
1-(3-chloroprop-2-enyl)-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium
CID 74437754
1-benzyl-1,3-dimethyl-2-(2-thiophen-2-ylethenyl)benzo[e]indol-3-ium
CID 74437601
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline
CID 6235558
1-but-2-ynyl-1,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]benzo[e]indol-3-ium
CID 25261314
1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide
CID 69115002
2-chloro-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 871807
N-(2-chloro-5-nitrophenyl)-N-prop-2-enylthiophene-2-sulfonamide
CID 100552462

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-nitro-3-prop-2-enyl-2-(2-thiophen-2-ylethenyl)indol-1-ium?
The IUPAC name of 1,3-dimethyl-5-nitro-3-prop-2-enyl-2-(2-thiophen-2-ylethenyl)indol-1-ium (CID 76746237) is 1,3-dimethyl-5-nitro-3-prop-2-enyl-2-(2-thiophen-2-ylethenyl)indol-1-ium.
What is the SMILES notation for 1,3-dimethyl-5-nitro-3-prop-2-enyl-2-(2-thiophen-2-ylethenyl)indol-1-ium?
The canonical SMILES for 1,3-dimethyl-5-nitro-3-prop-2-enyl-2-(2-thiophen-2-ylethenyl)indol-1-ium is C=CCC1(C)C(C=Cc2cccs2)=[N+](C)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1,3-dimethyl-5-nitro-3-prop-2-enyl-2-(2-thiophen-2-ylethenyl)indol-1-ium?
The InChIKey is CHMSVHPRNXZHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N2O2S/c1-4-11-19(2)16-13-14(21(22)23)7-9-17(16)20(3)18(19)10-8-15-6-5-12-24-15/h4-10,12-13H,1,11H2,2-3H3/q+1.
What are the key properties of 1,3-dimethyl-5-nitro-3-prop-2-enyl-2-(2-thiophen-2-ylethenyl)indol-1-ium?
1,3-dimethyl-5-nitro-3-prop-2-enyl-2-(2-thiophen-2-ylethenyl)indol-1-ium has a molecular weight of 339.44 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-nitro-3-prop-2-enyl-2-(2-thiophen-2-ylethenyl)indol-1-ium is sourced from PubChem (CID 76746237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).