1-methyl-9-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)oxyphenyl]pyrido[2,3-b]indol-1-ium

C25H23N3O+2 — CID 177263706

IUPAC1-methyl-9-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)oxyphenyl]pyrido[2,3-b]indol-1-ium
SMILESCc1c(Oc2cccc[n+]2C)cccc1-n1c2ccccc2c2ccc[n+](C)c21
InChIInChI=1S/C25H23N3O/c1-18-21(13-8-14-23(18)29-24-15-6-7-16-26(24)2)28-22-12-5-4-10-19(22)20-11-9-17-27(3)25(20)28/h4-17H,1-3H3/q+2
InChIKeyASWRFAHINWACPP-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.53
Rot. Bonds3

About 1-methyl-9-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)oxyphenyl]pyrido[2,3-b]indol-1-ium

1-methyl-9-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)oxyphenyl]pyrido[2,3-b]indol-1-ium (PubChem CID 177263706) has the molecular formula C25H23N3O+2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-methyl-9-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)oxyphenyl]pyrido[2,3-b]indol-1-ium.

Molecular Properties

Compound Name1-methyl-9-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)oxyphenyl]pyrido[2,3-b]indol-1-ium
PubChem CID177263706
Molecular FormulaC25H23N3O+2
Molecular Weight381.48 g/mol
Exact Mass381.18
IUPAC Name1-methyl-9-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)oxyphenyl]pyrido[2,3-b]indol-1-ium
SMILESCc1c(Oc2cccc[n+]2C)cccc1-n1c2ccccc2c2ccc[n+](C)c21
InChIInChI=1S/C25H23N3O/c1-18-21(13-8-14-23(18)29-24-15-6-7-16-26(24)2)28-22-12-5-4-10-19(22)20-11-9-17-27(3)25(20)28/h4-17H,1-3H3/q+2
InChIKeyASWRFAHINWACPP-UHFFFAOYSA-N
XLogP4.53
TPSA21.92 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-methyl-9-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)oxyphenyl]pyrido[2,3-b]indol-1-ium?
The IUPAC name of 1-methyl-9-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)oxyphenyl]pyrido[2,3-b]indol-1-ium (CID 177263706) is 1-methyl-9-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)oxyphenyl]pyrido[2,3-b]indol-1-ium.
What is the SMILES notation for 1-methyl-9-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)oxyphenyl]pyrido[2,3-b]indol-1-ium?
The canonical SMILES for 1-methyl-9-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)oxyphenyl]pyrido[2,3-b]indol-1-ium is Cc1c(Oc2cccc[n+]2C)cccc1-n1c2ccccc2c2ccc[n+](C)c21.
What is the InChIKey of 1-methyl-9-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)oxyphenyl]pyrido[2,3-b]indol-1-ium?
The InChIKey is ASWRFAHINWACPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O/c1-18-21(13-8-14-23(18)29-24-15-6-7-16-26(24)2)28-22-12-5-4-10-19(22)20-11-9-17-27(3)25(20)28/h4-17H,1-3H3/q+2.
What are the key properties of 1-methyl-9-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)oxyphenyl]pyrido[2,3-b]indol-1-ium?
1-methyl-9-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)oxyphenyl]pyrido[2,3-b]indol-1-ium has a molecular weight of 381.48 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)oxyphenyl]pyrido[2,3-b]indol-1-ium is sourced from PubChem (CID 177263706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).