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

C20H15ClN2O2 — CID 127028404

IUPACmethyl 9-[(4-chlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ccccc1n2Cc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN2O2/c1-25-20(24)14-10-17-16-4-2-3-5-18(16)23(19(17)22-11-14)12-13-6-8-15(21)9-7-13/h2-11H,12H2,1H3
InChIKeyPFNJQYIMEKKUGJ-UHFFFAOYSA-N
MW350.81 g/mol
LogP4.68
Rot. Bonds3

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

methyl 9-[(4-chlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate (PubChem CID 127028404) has the molecular formula C20H15ClN2O2 and a molecular weight of 350.81 g/mol. Its IUPAC name is methyl 9-[(4-chlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[(4-chlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
PubChem CID127028404
Molecular FormulaC20H15ClN2O2
Molecular Weight350.81 g/mol
Exact Mass350.08
IUPAC Namemethyl 9-[(4-chlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ccccc1n2Cc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN2O2/c1-25-20(24)14-10-17-16-4-2-3-5-18(16)23(19(17)22-11-14)12-13-6-8-15(21)9-7-13/h2-11H,12H2,1H3
InChIKeyPFNJQYIMEKKUGJ-UHFFFAOYSA-N
XLogP4.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[(4-chlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
The IUPAC name of methyl 9-[(4-chlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate (CID 127028404) is methyl 9-[(4-chlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate.
What is the SMILES notation for methyl 9-[(4-chlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
The canonical SMILES for methyl 9-[(4-chlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate is COC(=O)c1cnc2c(c1)c1ccccc1n2Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 9-[(4-chlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
The InChIKey is PFNJQYIMEKKUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2/c1-25-20(24)14-10-17-16-4-2-3-5-18(16)23(19(17)22-11-14)12-13-6-8-15(21)9-7-13/h2-11H,12H2,1H3.
What are the key properties of methyl 9-[(4-chlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate?
methyl 9-[(4-chlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate has a molecular weight of 350.81 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(4-chlorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 127028404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).