methyl 4-bromo-2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate chloride

C19H14BrClN2O2 — CID 44559554

IUPACmethyl 4-bromo-2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate chloride
SMILESCOC(=O)c1ccc(Br)cc1-[n+]1ccc2c(c1)[nH]c1ccccc12.[Cl-]
InChIInChI=1S/C19H13BrN2O2.ClH/c1-24-19(23)15-7-6-12(20)10-18(15)22-9-8-14-13-4-2-3-5-16(13)21-17(14)11-22;/h2-11H,1H3;1H
InChIKeyCSFJGNVBSVWNII-UHFFFAOYSA-N
MW417.69 g/mol
LogP1.15
Rot. Bonds2

About methyl 4-bromo-2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate chloride

methyl 4-bromo-2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate chloride (PubChem CID 44559554) has the molecular formula C19H14BrClN2O2 and a molecular weight of 417.69 g/mol. Its IUPAC name is methyl 4-bromo-2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate chloride.

Molecular Properties

Compound Namemethyl 4-bromo-2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate chloride
PubChem CID44559554
Molecular FormulaC19H14BrClN2O2
Molecular Weight417.69 g/mol
Exact Mass415.99
IUPAC Namemethyl 4-bromo-2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate chloride
SMILESCOC(=O)c1ccc(Br)cc1-[n+]1ccc2c(c1)[nH]c1ccccc12.[Cl-]
InChIInChI=1S/C19H13BrN2O2.ClH/c1-24-19(23)15-7-6-12(20)10-18(15)22-9-8-14-13-4-2-3-5-16(13)21-17(14)11-22;/h2-11H,1H3;1H
InChIKeyCSFJGNVBSVWNII-UHFFFAOYSA-N
XLogP1.15
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.69
LogP ≤ 51.15
H-Bond Donors ≤ 51
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 methyl 4-bromo-2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate chloride?
The IUPAC name of methyl 4-bromo-2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate chloride (CID 44559554) is methyl 4-bromo-2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate chloride.
What is the SMILES notation for methyl 4-bromo-2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate chloride?
The canonical SMILES for methyl 4-bromo-2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate chloride is COC(=O)c1ccc(Br)cc1-[n+]1ccc2c(c1)[nH]c1ccccc12.[Cl-].
What is the InChIKey of methyl 4-bromo-2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate chloride?
The InChIKey is CSFJGNVBSVWNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O2.ClH/c1-24-19(23)15-7-6-12(20)10-18(15)22-9-8-14-13-4-2-3-5-16(13)21-17(14)11-22;/h2-11H,1H3;1H.
What are the key properties of methyl 4-bromo-2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate chloride?
methyl 4-bromo-2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate chloride has a molecular weight of 417.69 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate chloride is sourced from PubChem (CID 44559554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).