6-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]pyrido[2,3-b]indole-9-sulfinic acid

C26H20N2O3S — CID 89094035

IUPAC6-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]pyrido[2,3-b]indole-9-sulfinic acid
SMILESCOc1ccc(-c2ccc3c(c2)c2ccc(/C=C/c4ccccc4)nc2n3S(=O)O)cc1
InChIInChI=1S/C26H20N2O3S/c1-31-22-13-8-19(9-14-22)20-10-16-25-24(17-20)23-15-12-21(27-26(23)28(25)32(29)30)11-7-18-5-3-2-4-6-18/h2-17H,1H3,(H,29,30)/b11-7+
InChIKeyHOOPZLQRQCRXOZ-YRNVUSSQSA-N
MW440.52 g/mol
LogP6.02
Rot. Bonds5

About 6-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]pyrido[2,3-b]indole-9-sulfinic acid

6-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]pyrido[2,3-b]indole-9-sulfinic acid (PubChem CID 89094035) has the molecular formula C26H20N2O3S and a molecular weight of 440.52 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]pyrido[2,3-b]indole-9-sulfinic acid.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]pyrido[2,3-b]indole-9-sulfinic acid
PubChem CID89094035
Molecular FormulaC26H20N2O3S
Molecular Weight440.52 g/mol
Exact Mass440.12
IUPAC Name6-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]pyrido[2,3-b]indole-9-sulfinic acid
SMILESCOc1ccc(-c2ccc3c(c2)c2ccc(/C=C/c4ccccc4)nc2n3S(=O)O)cc1
InChIInChI=1S/C26H20N2O3S/c1-31-22-13-8-19(9-14-22)20-10-16-25-24(17-20)23-15-12-21(27-26(23)28(25)32(29)30)11-7-18-5-3-2-4-6-18/h2-17H,1H3,(H,29,30)/b11-7+
InChIKeyHOOPZLQRQCRXOZ-YRNVUSSQSA-N
XLogP6.02
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-2-[(E)-2-phenylethenyl]quinoline
CID 71716208
2-(4-methoxyphenyl)-6-[(E)-2-phenylethenyl]pyridine
CID 135025720
methyl 5-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]pyrazole-1-carboxylate
CID 11099694
5-(4-methoxyphenyl)-1-phenyl-3-[(E)-2-phenylethenyl]pyrazole
CID 11057297
ethyl 5-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]pyrazole-1-carboxylate
CID 10970105
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883
2-[(Z)-2-(4-methoxyphenyl)ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine
CID 92532273
2,6-bis(4-methoxyphenyl)-9-sulfanylpyrido[2,3-b]indole
CID 66767412
9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole
CID 87141046
5-(4-methoxyphenyl)indene-1,2,3-trione
CID 58803268
(E)-3-[3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 11161124
2-methoxy-6-phenylnaphthalene
CID 11253308

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]pyrido[2,3-b]indole-9-sulfinic acid?
The IUPAC name of 6-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]pyrido[2,3-b]indole-9-sulfinic acid (CID 89094035) is 6-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]pyrido[2,3-b]indole-9-sulfinic acid.
What is the SMILES notation for 6-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]pyrido[2,3-b]indole-9-sulfinic acid?
The canonical SMILES for 6-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]pyrido[2,3-b]indole-9-sulfinic acid is COc1ccc(-c2ccc3c(c2)c2ccc(/C=C/c4ccccc4)nc2n3S(=O)O)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]pyrido[2,3-b]indole-9-sulfinic acid?
The InChIKey is HOOPZLQRQCRXOZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C26H20N2O3S/c1-31-22-13-8-19(9-14-22)20-10-16-25-24(17-20)23-15-12-21(27-26(23)28(25)32(29)30)11-7-18-5-3-2-4-6-18/h2-17H,1H3,(H,29,30)/b11-7+.
What are the key properties of 6-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]pyrido[2,3-b]indole-9-sulfinic acid?
6-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]pyrido[2,3-b]indole-9-sulfinic acid has a molecular weight of 440.52 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]pyrido[2,3-b]indole-9-sulfinic acid is sourced from PubChem (CID 89094035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).