2-[[3,3-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]indol-1-ium-1-yl]methyl]-4-nitrophenol

C23H21N2O3S+ — CID 136669472

IUPAC2-[[3,3-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]indol-1-ium-1-yl]methyl]-4-nitrophenol
SMILESCC1(C)C(/C=C/c2ccsc2)=[N+](Cc2cc([N+](=O)[O-])ccc2O)c2ccccc21
InChIInChI=1S/C23H20N2O3S/c1-23(2)19-5-3-4-6-20(19)24(22(23)10-7-16-11-12-29-15-16)14-17-13-18(25(27)28)8-9-21(17)26/h3-13,15H,14H2,1-2H3/p+1/b10-7+
InChIKeyKQKVMBCSOJSFNU-JXMROGBWSA-O
MW405.50 g/mol
LogP5.65
Rot. Bonds5

About 2-[[3,3-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]indol-1-ium-1-yl]methyl]-4-nitrophenol

2-[[3,3-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]indol-1-ium-1-yl]methyl]-4-nitrophenol (PubChem CID 136669472) has the molecular formula C23H21N2O3S+ and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[[3,3-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]indol-1-ium-1-yl]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[3,3-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]indol-1-ium-1-yl]methyl]-4-nitrophenol
PubChem CID136669472
Molecular FormulaC23H21N2O3S+
Molecular Weight405.50 g/mol
Exact Mass405.13
IUPAC Name2-[[3,3-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]indol-1-ium-1-yl]methyl]-4-nitrophenol
SMILESCC1(C)C(/C=C/c2ccsc2)=[N+](Cc2cc([N+](=O)[O-])ccc2O)c2ccccc21
InChIInChI=1S/C23H20N2O3S/c1-23(2)19-5-3-4-6-20(19)24(22(23)10-7-16-11-12-29-15-16)14-17-13-18(25(27)28)8-9-21(17)26/h3-13,15H,14H2,1-2H3/p+1/b10-7+
InChIKeyKQKVMBCSOJSFNU-JXMROGBWSA-O
XLogP5.65
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

2-[[2-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]methyl]-4-nitrophenol
CID 137267067
2-[[3,3-dimethyl-2-(4-phenylphenyl)indol-1-ium-1-yl]methyl]-4-nitrophenol
CID 24766796
3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese
CID 58750907
sodium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate
CID 177486978
cesium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate
CID 177494849
4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol
CID 3812937
hydroxy-[4-hydroxy-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]phenyl]-oxoazanium
CID 102433703
2-[(2-hydroxy-5-nitrophenyl)methoxymethyl]-4-nitrophenol
CID 56975056
(2'E)-2'-[(E)-3-[1-[[4-[[3,3-dimethyl-2-[(E,3E)-3-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole] diperchlorate
CID 159233020
8-amino-2-tert-butyl-7-ethyl-6-[2-[2-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethoxycarbonyl]-3,3,5,5,6,7-hexamethylnonanoic acid
CID 163685178
2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 73024965
2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921

Frequently Asked Questions

What is the IUPAC name of 2-[[3,3-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]indol-1-ium-1-yl]methyl]-4-nitrophenol?
The IUPAC name of 2-[[3,3-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]indol-1-ium-1-yl]methyl]-4-nitrophenol (CID 136669472) is 2-[[3,3-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]indol-1-ium-1-yl]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[3,3-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]indol-1-ium-1-yl]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[3,3-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]indol-1-ium-1-yl]methyl]-4-nitrophenol is CC1(C)C(/C=C/c2ccsc2)=[N+](Cc2cc([N+](=O)[O-])ccc2O)c2ccccc21.
What is the InChIKey of 2-[[3,3-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]indol-1-ium-1-yl]methyl]-4-nitrophenol?
The InChIKey is KQKVMBCSOJSFNU-JXMROGBWSA-O. The full InChI is InChI=1S/C23H20N2O3S/c1-23(2)19-5-3-4-6-20(19)24(22(23)10-7-16-11-12-29-15-16)14-17-13-18(25(27)28)8-9-21(17)26/h3-13,15H,14H2,1-2H3/p+1/b10-7+.
What are the key properties of 2-[[3,3-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]indol-1-ium-1-yl]methyl]-4-nitrophenol?
2-[[3,3-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]indol-1-ium-1-yl]methyl]-4-nitrophenol has a molecular weight of 405.50 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]indol-1-ium-1-yl]methyl]-4-nitrophenol is sourced from PubChem (CID 136669472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).