methyl 1-[3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate

C23H17N3O3 — CID 23584224

IUPACmethyl 1-[3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2nc3ccccc3cc2CO)n1
InChIInChI=1S/C23H17N3O3/c1-29-23(28)19-11-16-15-7-3-5-9-18(15)25-21(16)22(26-19)20-14(12-27)10-13-6-2-4-8-17(13)24-20/h2-11,25,27H,12H2,1H3
InChIKeyQFIHNMXPRNRZBI-UHFFFAOYSA-N
MW383.41 g/mol
LogP4.21
Rot. Bonds3

About methyl 1-[3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-[3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 23584224) has the molecular formula C23H17N3O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is methyl 1-[3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID23584224
Molecular FormulaC23H17N3O3
Molecular Weight383.41 g/mol
Exact Mass383.13
IUPAC Namemethyl 1-[3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2nc3ccccc3cc2CO)n1
InChIInChI=1S/C23H17N3O3/c1-29-23(28)19-11-16-15-7-3-5-9-18(15)25-21(16)22(26-19)20-14(12-27)10-13-6-2-4-8-17(13)24-20/h2-11,25,27H,12H2,1H3
InChIKeyQFIHNMXPRNRZBI-UHFFFAOYSA-N
XLogP4.21
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-[3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 23584224) is methyl 1-[3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-[3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(-c2nc3ccccc3cc2CO)n1.
What is the InChIKey of methyl 1-[3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is QFIHNMXPRNRZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3/c1-29-23(28)19-11-16-15-7-3-5-9-18(15)25-21(16)22(26-19)20-14(12-27)10-13-6-2-4-8-17(13)24-20/h2-11,25,27H,12H2,1H3.
What are the key properties of methyl 1-[3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-[3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 383.41 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 23584224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).