9-methyl-1-(3,4,5-trimethoxyphenyl)-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole

C34H34N3O3+ — CID 175174947

IUPAC9-methyl-1-(3,4,5-trimethoxyphenyl)-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole
SMILESCOc1cc(-c2nc(/C=C\C3=[N+](C)c4ccccc4C3(C)C)cc3c4ccccc4n(C)c23)cc(OC)c1OC
InChIInChI=1S/C34H34N3O3/c1-34(2)25-13-9-11-15-27(25)36(3)30(34)17-16-22-20-24-23-12-8-10-14-26(23)37(4)32(24)31(35-22)21-18-28(38-5)33(40-7)29(19-21)39-6/h8-20H,1-7H3/q+1
InChIKeyQWXXJWBRIXDLHL-UHFFFAOYSA-N
MW532.66 g/mol
LogP7.14
Rot. Bonds6

About 9-methyl-1-(3,4,5-trimethoxyphenyl)-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole

9-methyl-1-(3,4,5-trimethoxyphenyl)-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole (PubChem CID 175174947) has the molecular formula C34H34N3O3+ and a molecular weight of 532.66 g/mol. Its IUPAC name is 9-methyl-1-(3,4,5-trimethoxyphenyl)-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-methyl-1-(3,4,5-trimethoxyphenyl)-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole
PubChem CID175174947
Molecular FormulaC34H34N3O3+
Molecular Weight532.66 g/mol
Exact Mass532.26
IUPAC Name9-methyl-1-(3,4,5-trimethoxyphenyl)-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole
SMILESCOc1cc(-c2nc(/C=C\C3=[N+](C)c4ccccc4C3(C)C)cc3c4ccccc4n(C)c23)cc(OC)c1OC
InChIInChI=1S/C34H34N3O3/c1-34(2)25-13-9-11-15-27(25)36(3)30(34)17-16-22-20-24-23-12-8-10-14-26(23)37(4)32(24)31(35-22)21-18-28(38-5)33(40-7)29(19-21)39-6/h8-20H,1-7H3/q+1
InChIKeyQWXXJWBRIXDLHL-UHFFFAOYSA-N
XLogP7.14
TPSA48.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-1-(3,4,5-trimethoxyphenyl)-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole?
The IUPAC name of 9-methyl-1-(3,4,5-trimethoxyphenyl)-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole (CID 175174947) is 9-methyl-1-(3,4,5-trimethoxyphenyl)-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole.
What is the SMILES notation for 9-methyl-1-(3,4,5-trimethoxyphenyl)-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole?
The canonical SMILES for 9-methyl-1-(3,4,5-trimethoxyphenyl)-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole is COc1cc(-c2nc(/C=C\C3=[N+](C)c4ccccc4C3(C)C)cc3c4ccccc4n(C)c23)cc(OC)c1OC.
What is the InChIKey of 9-methyl-1-(3,4,5-trimethoxyphenyl)-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole?
The InChIKey is QWXXJWBRIXDLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N3O3/c1-34(2)25-13-9-11-15-27(25)36(3)30(34)17-16-22-20-24-23-12-8-10-14-26(23)37(4)32(24)31(35-22)21-18-28(38-5)33(40-7)29(19-21)39-6/h8-20H,1-7H3/q+1.
What are the key properties of 9-methyl-1-(3,4,5-trimethoxyphenyl)-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole?
9-methyl-1-(3,4,5-trimethoxyphenyl)-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole has a molecular weight of 532.66 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-1-(3,4,5-trimethoxyphenyl)-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole is sourced from PubChem (CID 175174947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).