2-[(4-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium bromide

C19H16BrClN2 — CID 122178003

IUPAC2-[(4-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2[nH]c3ccccc3c2cc[n+]1Cc1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C19H15ClN2.BrH/c1-13-19-17(16-4-2-3-5-18(16)21-19)10-11-22(13)12-14-6-8-15(20)9-7-14;/h2-11H,12H2,1H3;1H
InChIKeyHCSXDSISIFICIY-UHFFFAOYSA-N
MW387.71 g/mol
LogP1.62
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium bromide

2-[(4-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium bromide (PubChem CID 122178003) has the molecular formula C19H16BrClN2 and a molecular weight of 387.71 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium bromide
PubChem CID122178003
Molecular FormulaC19H16BrClN2
Molecular Weight387.71 g/mol
Exact Mass386.02
IUPAC Name2-[(4-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2[nH]c3ccccc3c2cc[n+]1Cc1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C19H15ClN2.BrH/c1-13-19-17(16-4-2-3-5-18(16)21-19)10-11-22(13)12-14-6-8-15(20)9-7-14;/h2-11H,12H2,1H3;1H
InChIKeyHCSXDSISIFICIY-UHFFFAOYSA-N
XLogP1.62
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.71
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[(4-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium bromide
CID 122178005
benzyl-dimethyl-[3-(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)propyl]azanium
CID 3048095
1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium
CID 11199472
1-methyl-7-[(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)methoxy]-9H-pyrido[3,4-b]indole
CID 170384278
2-chloro-1-methyl-9H-carbazole
CID 154342995
2-chloro-1-[(4-chlorophenyl)methyl]pyridin-1-ium
CID 139806026
2-[(4-chlorophenyl)methyl]-1H-quinazoline-4-thione
CID 2766814
2-benzyl-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium bromide
CID 71683150
ethyl 2-benzyl-1-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate bromide
CID 46907592
2-benzyl-9H-pyrido[3,4-b]indol-2-ium
CID 46907599
4-(4-chlorophenyl)-3-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene
CID 170637609
2-(4-chlorophenyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]ethanamine
CID 12758180

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium bromide (CID 122178003) is 2-[(4-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium bromide is Cc1c2[nH]c3ccccc3c2cc[n+]1Cc1ccc(Cl)cc1.[Br-].
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is HCSXDSISIFICIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2.BrH/c1-13-19-17(16-4-2-3-5-18(16)21-19)10-11-22(13)12-14-6-8-15(20)9-7-14;/h2-11H,12H2,1H3;1H.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium bromide?
2-[(4-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium bromide has a molecular weight of 387.71 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 122178003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).