9-(3-iodo-2-methylphenyl)-1-methylpyrido[2,3-b]indol-1-ium

C19H16IN2+ — CID 147033622

IUPAC9-(3-iodo-2-methylphenyl)-1-methylpyrido[2,3-b]indol-1-ium
SMILESCc1c(I)cccc1-n1c2ccccc2c2ccc[n+](C)c21
InChIInChI=1S/C19H16IN2/c1-13-16(20)9-5-11-17(13)22-18-10-4-3-7-14(18)15-8-6-12-21(2)19(15)22/h3-12H,1-2H3/q+1
InChIKeyOSJXEYNGPXRAIL-UHFFFAOYSA-N
MW399.26 g/mol
LogP4.52
Rot. Bonds1

About 9-(3-iodo-2-methylphenyl)-1-methylpyrido[2,3-b]indol-1-ium

9-(3-iodo-2-methylphenyl)-1-methylpyrido[2,3-b]indol-1-ium (PubChem CID 147033622) has the molecular formula C19H16IN2+ and a molecular weight of 399.26 g/mol. Its IUPAC name is 9-(3-iodo-2-methylphenyl)-1-methylpyrido[2,3-b]indol-1-ium.

Molecular Properties

Compound Name9-(3-iodo-2-methylphenyl)-1-methylpyrido[2,3-b]indol-1-ium
PubChem CID147033622
Molecular FormulaC19H16IN2+
Molecular Weight399.26 g/mol
Exact Mass399.04
IUPAC Name9-(3-iodo-2-methylphenyl)-1-methylpyrido[2,3-b]indol-1-ium
SMILESCc1c(I)cccc1-n1c2ccccc2c2ccc[n+](C)c21
InChIInChI=1S/C19H16IN2/c1-13-16(20)9-5-11-17(13)22-18-10-4-3-7-14(18)15-8-6-12-21(2)19(15)22/h3-12H,1-2H3/q+1
InChIKeyOSJXEYNGPXRAIL-UHFFFAOYSA-N
XLogP4.52
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-9-(2-methylphenyl)pyrido[2,3-b]indol-1-ium
CID 123854128
1-methyl-9-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)oxyphenyl]pyrido[2,3-b]indol-1-ium
CID 177263706
9-iodo-1-(3-iodo-2-methylphenyl)-2-methylimidazo[4,5-b]carbazole
CID 170375287
9-[2-methyl-3-(2-methylphenyl)phenyl]carbazole
CID 67374081
1-methyl-9-(2-methylphenyl)-3-(4-methylphenyl)pyrido[2,3-b]indol-1-ium
CID 159465411
6-methyl-5,7-bis(1-methylpyridin-1-ium-2-yl)indolo[2,3-b]carbazole
CID 177263990
9-methyl-17-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-8-(4-phenylphenyl)-12-oxa-6-aza-2-azoniapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-2,4,7,9,11(19),13,15,17-octaene
CID 160637268
9-[1-(1,4-dimethylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-5-yl]carbazole
CID 171458919
9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole
CID 171459011
1-methyl-2-(1-methylcarbazol-9-yl)-9-(1-methylpyridin-1-ium-2-yl)pyrido[2,3-b]indol-1-ium
CID 177263811
8-carbazol-9-yl-2-methyl-1-(3-methyl-1-benzotellurophen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459053
9-[2,3,4,5-tetra(carbazol-9-yl)-6-methylphenyl]carbazole
CID 147406745

Frequently Asked Questions

What is the IUPAC name of 9-(3-iodo-2-methylphenyl)-1-methylpyrido[2,3-b]indol-1-ium?
The IUPAC name of 9-(3-iodo-2-methylphenyl)-1-methylpyrido[2,3-b]indol-1-ium (CID 147033622) is 9-(3-iodo-2-methylphenyl)-1-methylpyrido[2,3-b]indol-1-ium.
What is the SMILES notation for 9-(3-iodo-2-methylphenyl)-1-methylpyrido[2,3-b]indol-1-ium?
The canonical SMILES for 9-(3-iodo-2-methylphenyl)-1-methylpyrido[2,3-b]indol-1-ium is Cc1c(I)cccc1-n1c2ccccc2c2ccc[n+](C)c21.
What is the InChIKey of 9-(3-iodo-2-methylphenyl)-1-methylpyrido[2,3-b]indol-1-ium?
The InChIKey is OSJXEYNGPXRAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16IN2/c1-13-16(20)9-5-11-17(13)22-18-10-4-3-7-14(18)15-8-6-12-21(2)19(15)22/h3-12H,1-2H3/q+1.
What are the key properties of 9-(3-iodo-2-methylphenyl)-1-methylpyrido[2,3-b]indol-1-ium?
9-(3-iodo-2-methylphenyl)-1-methylpyrido[2,3-b]indol-1-ium has a molecular weight of 399.26 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-iodo-2-methylphenyl)-1-methylpyrido[2,3-b]indol-1-ium is sourced from PubChem (CID 147033622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).