methyl 2-[2-(4-methoxyphenyl)ethyl]-3-oxo-5H-pyrido[4,3-b]indole-4-carboxylate

C22H20N2O4 — CID 10809524

IUPACmethyl 2-[2-(4-methoxyphenyl)ethyl]-3-oxo-5H-pyrido[4,3-b]indole-4-carboxylate
SMILESCOC(=O)c1c(=O)n(CCc2ccc(OC)cc2)cc2c1[nH]c1ccccc12
InChIInChI=1S/C22H20N2O4/c1-27-15-9-7-14(8-10-15)11-12-24-13-17-16-5-3-4-6-18(16)23-20(17)19(21(24)25)22(26)28-2/h3-10,13,23H,11-12H2,1-2H3
InChIKeyPZRSLQYZXUKUMT-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.52
Rot. Bonds5

About methyl 2-[2-(4-methoxyphenyl)ethyl]-3-oxo-5H-pyrido[4,3-b]indole-4-carboxylate

methyl 2-[2-(4-methoxyphenyl)ethyl]-3-oxo-5H-pyrido[4,3-b]indole-4-carboxylate (PubChem CID 10809524) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl 2-[2-(4-methoxyphenyl)ethyl]-3-oxo-5H-pyrido[4,3-b]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methoxyphenyl)ethyl]-3-oxo-5H-pyrido[4,3-b]indole-4-carboxylate
PubChem CID10809524
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Namemethyl 2-[2-(4-methoxyphenyl)ethyl]-3-oxo-5H-pyrido[4,3-b]indole-4-carboxylate
SMILESCOC(=O)c1c(=O)n(CCc2ccc(OC)cc2)cc2c1[nH]c1ccccc12
InChIInChI=1S/C22H20N2O4/c1-27-15-9-7-14(8-10-15)11-12-24-13-17-16-5-3-4-6-18(16)23-20(17)19(21(24)25)22(26)28-2/h3-10,13,23H,11-12H2,1-2H3
InChIKeyPZRSLQYZXUKUMT-UHFFFAOYSA-N
XLogP3.52
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methoxyphenyl)ethyl]-3-oxo-5H-pyrido[4,3-b]indole-4-carboxylate?
The IUPAC name of methyl 2-[2-(4-methoxyphenyl)ethyl]-3-oxo-5H-pyrido[4,3-b]indole-4-carboxylate (CID 10809524) is methyl 2-[2-(4-methoxyphenyl)ethyl]-3-oxo-5H-pyrido[4,3-b]indole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-methoxyphenyl)ethyl]-3-oxo-5H-pyrido[4,3-b]indole-4-carboxylate?
The canonical SMILES for methyl 2-[2-(4-methoxyphenyl)ethyl]-3-oxo-5H-pyrido[4,3-b]indole-4-carboxylate is COC(=O)c1c(=O)n(CCc2ccc(OC)cc2)cc2c1[nH]c1ccccc12.
What is the InChIKey of methyl 2-[2-(4-methoxyphenyl)ethyl]-3-oxo-5H-pyrido[4,3-b]indole-4-carboxylate?
The InChIKey is PZRSLQYZXUKUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-27-15-9-7-14(8-10-15)11-12-24-13-17-16-5-3-4-6-18(16)23-20(17)19(21(24)25)22(26)28-2/h3-10,13,23H,11-12H2,1-2H3.
What are the key properties of methyl 2-[2-(4-methoxyphenyl)ethyl]-3-oxo-5H-pyrido[4,3-b]indole-4-carboxylate?
methyl 2-[2-(4-methoxyphenyl)ethyl]-3-oxo-5H-pyrido[4,3-b]indole-4-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methoxyphenyl)ethyl]-3-oxo-5H-pyrido[4,3-b]indole-4-carboxylate is sourced from PubChem (CID 10809524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).