methyl 4-[2-[(2-fluorophenyl)methyl]-6-methoxy-9H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate

C27H22FN2O3+ — CID 155513264

IUPACmethyl 4-[2-[(2-fluorophenyl)methyl]-6-methoxy-9H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3[nH]c4ccc(OC)cc4c3cc[n+]2Cc2ccccc2F)cc1
InChIInChI=1S/C27H21FN2O3/c1-32-20-11-12-24-22(15-20)21-13-14-30(16-19-5-3-4-6-23(19)28)26(25(21)29-24)17-7-9-18(10-8-17)27(31)33-2/h3-15H,16H2,1-2H3/p+1
InChIKeyANLWXAVWAIPKLO-UHFFFAOYSA-O
MW441.48 g/mol
LogP5.26
Rot. Bonds5

About methyl 4-[2-[(2-fluorophenyl)methyl]-6-methoxy-9H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate

methyl 4-[2-[(2-fluorophenyl)methyl]-6-methoxy-9H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate (PubChem CID 155513264) has the molecular formula C27H22FN2O3+ and a molecular weight of 441.48 g/mol. Its IUPAC name is methyl 4-[2-[(2-fluorophenyl)methyl]-6-methoxy-9H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2-fluorophenyl)methyl]-6-methoxy-9H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate
PubChem CID155513264
Molecular FormulaC27H22FN2O3+
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Namemethyl 4-[2-[(2-fluorophenyl)methyl]-6-methoxy-9H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3[nH]c4ccc(OC)cc4c3cc[n+]2Cc2ccccc2F)cc1
InChIInChI=1S/C27H21FN2O3/c1-32-20-11-12-24-22(15-20)21-13-14-30(16-19-5-3-4-6-23(19)28)26(25(21)29-24)17-7-9-18(10-8-17)27(31)33-2/h3-15H,16H2,1-2H3/p+1
InChIKeyANLWXAVWAIPKLO-UHFFFAOYSA-O
XLogP5.26
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-[(2-fluorophenyl)methyl]-6-methoxy-9H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate?
The IUPAC name of methyl 4-[2-[(2-fluorophenyl)methyl]-6-methoxy-9H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate (CID 155513264) is methyl 4-[2-[(2-fluorophenyl)methyl]-6-methoxy-9H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[(2-fluorophenyl)methyl]-6-methoxy-9H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate?
The canonical SMILES for methyl 4-[2-[(2-fluorophenyl)methyl]-6-methoxy-9H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate is COC(=O)c1ccc(-c2c3[nH]c4ccc(OC)cc4c3cc[n+]2Cc2ccccc2F)cc1.
What is the InChIKey of methyl 4-[2-[(2-fluorophenyl)methyl]-6-methoxy-9H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate?
The InChIKey is ANLWXAVWAIPKLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H21FN2O3/c1-32-20-11-12-24-22(15-20)21-13-14-30(16-19-5-3-4-6-23(19)28)26(25(21)29-24)17-7-9-18(10-8-17)27(31)33-2/h3-15H,16H2,1-2H3/p+1.
What are the key properties of methyl 4-[2-[(2-fluorophenyl)methyl]-6-methoxy-9H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate?
methyl 4-[2-[(2-fluorophenyl)methyl]-6-methoxy-9H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate has a molecular weight of 441.48 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2-fluorophenyl)methyl]-6-methoxy-9H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate is sourced from PubChem (CID 155513264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).