methyl 9-[(4-methoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate

C21H18N2O3 — CID 127026904

IUPACmethyl 9-[(4-methoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ccccc1n2Cc1ccc(OC)cc1
InChIInChI=1S/C21H18N2O3/c1-25-16-9-7-14(8-10-16)13-23-19-6-4-3-5-17(19)18-11-15(21(24)26-2)12-22-20(18)23/h3-12H,13H2,1-2H3
InChIKeyBGMCPJKXKIEATB-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.03
Rot. Bonds4

About methyl 9-[(4-methoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate

methyl 9-[(4-methoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate (PubChem CID 127026904) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl 9-[(4-methoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[(4-methoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
PubChem CID127026904
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Namemethyl 9-[(4-methoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ccccc1n2Cc1ccc(OC)cc1
InChIInChI=1S/C21H18N2O3/c1-25-16-9-7-14(8-10-16)13-23-19-6-4-3-5-17(19)18-11-15(21(24)26-2)12-22-20(18)23/h3-12H,13H2,1-2H3
InChIKeyBGMCPJKXKIEATB-UHFFFAOYSA-N
XLogP4.03
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[(4-methoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
The IUPAC name of methyl 9-[(4-methoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate (CID 127026904) is methyl 9-[(4-methoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate.
What is the SMILES notation for methyl 9-[(4-methoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
The canonical SMILES for methyl 9-[(4-methoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate is COC(=O)c1cnc2c(c1)c1ccccc1n2Cc1ccc(OC)cc1.
What is the InChIKey of methyl 9-[(4-methoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
The InChIKey is BGMCPJKXKIEATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-25-16-9-7-14(8-10-16)13-23-19-6-4-3-5-17(19)18-11-15(21(24)26-2)12-22-20(18)23/h3-12H,13H2,1-2H3.
What are the key properties of methyl 9-[(4-methoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
methyl 9-[(4-methoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(4-methoxyphenyl)methyl]pyrido[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 127026904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).