methyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate

C19H16N2O4 — CID 50936859

IUPACmethyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOCc1ccc(-c2nc(C(=O)OC)cc3c2[nH]c2ccccc23)o1
InChIInChI=1S/C19H16N2O4/c1-23-10-11-7-8-16(25-11)18-17-13(9-15(21-18)19(22)24-2)12-5-3-4-6-14(12)20-17/h3-9,20H,10H2,1-2H3
InChIKeyPYPCFKWULKVKRR-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.91
Rot. Bonds4

About methyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 50936859) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is methyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID50936859
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Namemethyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOCc1ccc(-c2nc(C(=O)OC)cc3c2[nH]c2ccccc23)o1
InChIInChI=1S/C19H16N2O4/c1-23-10-11-7-8-16(25-11)18-17-13(9-15(21-18)19(22)24-2)12-5-3-4-6-14(12)20-17/h3-9,20H,10H2,1-2H3
InChIKeyPYPCFKWULKVKRR-UHFFFAOYSA-N
XLogP3.91
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 50936859) is methyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate is COCc1ccc(-c2nc(C(=O)OC)cc3c2[nH]c2ccccc23)o1.
What is the InChIKey of methyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is PYPCFKWULKVKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-23-10-11-7-8-16(25-11)18-17-13(9-15(21-18)19(22)24-2)12-5-3-4-6-14(12)20-17/h3-9,20H,10H2,1-2H3.
What are the key properties of methyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 50936859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).