9-[(3-chlorophenyl)methyl]-7-methoxy-1-methyl-2-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide

C29H28BrClN2O — CID 171347851

IUPAC9-[(3-chlorophenyl)methyl]-7-methoxy-1-methyl-2-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
SMILESCOc1ccc2c3cc[n+](CCCc4ccccc4)c(C)c3n(Cc3cccc(Cl)c3)c2c1.[Br-]
InChIInChI=1S/C29H28ClN2O.BrH/c1-21-29-27(15-17-31(21)16-7-11-22-8-4-3-5-9-22)26-14-13-25(33-2)19-28(26)32(29)20-23-10-6-12-24(30)18-23;/h3-6,8-10,12-15,17-19H,7,11,16,20H2,1-2H3;1H/q+1;/p-1
InChIKeyQORQXIOXXLTUNV-UHFFFAOYSA-M
MW535.91 g/mol
LogP3.74
Rot. Bonds7

About 9-[(3-chlorophenyl)methyl]-7-methoxy-1-methyl-2-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide

9-[(3-chlorophenyl)methyl]-7-methoxy-1-methyl-2-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide (PubChem CID 171347851) has the molecular formula C29H28BrClN2O and a molecular weight of 535.91 g/mol. Its IUPAC name is 9-[(3-chlorophenyl)methyl]-7-methoxy-1-methyl-2-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name9-[(3-chlorophenyl)methyl]-7-methoxy-1-methyl-2-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
PubChem CID171347851
Molecular FormulaC29H28BrClN2O
Molecular Weight535.91 g/mol
Exact Mass534.11
IUPAC Name9-[(3-chlorophenyl)methyl]-7-methoxy-1-methyl-2-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
SMILESCOc1ccc2c3cc[n+](CCCc4ccccc4)c(C)c3n(Cc3cccc(Cl)c3)c2c1.[Br-]
InChIInChI=1S/C29H28ClN2O.BrH/c1-21-29-27(15-17-31(21)16-7-11-22-8-4-3-5-9-22)26-14-13-25(33-2)19-28(26)32(29)20-23-10-6-12-24(30)18-23;/h3-6,8-10,12-15,17-19H,7,11,16,20H2,1-2H3;1H/q+1;/p-1
InChIKeyQORQXIOXXLTUNV-UHFFFAOYSA-M
XLogP3.74
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.91
LogP ≤ 53.74
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 9-[(3-chlorophenyl)methyl]-7-methoxy-1-methyl-2-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 9-[(3-chlorophenyl)methyl]-7-methoxy-1-methyl-2-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide (CID 171347851) is 9-[(3-chlorophenyl)methyl]-7-methoxy-1-methyl-2-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 9-[(3-chlorophenyl)methyl]-7-methoxy-1-methyl-2-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 9-[(3-chlorophenyl)methyl]-7-methoxy-1-methyl-2-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide is COc1ccc2c3cc[n+](CCCc4ccccc4)c(C)c3n(Cc3cccc(Cl)c3)c2c1.[Br-].
What is the InChIKey of 9-[(3-chlorophenyl)methyl]-7-methoxy-1-methyl-2-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is QORQXIOXXLTUNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H28ClN2O.BrH/c1-21-29-27(15-17-31(21)16-7-11-22-8-4-3-5-9-22)26-14-13-25(33-2)19-28(26)32(29)20-23-10-6-12-24(30)18-23;/h3-6,8-10,12-15,17-19H,7,11,16,20H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 9-[(3-chlorophenyl)methyl]-7-methoxy-1-methyl-2-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
9-[(3-chlorophenyl)methyl]-7-methoxy-1-methyl-2-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide has a molecular weight of 535.91 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-chlorophenyl)methyl]-7-methoxy-1-methyl-2-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 171347851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).