1-[5-(hydroxymethyl)oxolan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

C17H16N2O4 — CID 162411114

IUPAC1-[5-(hydroxymethyl)oxolan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(C2CCC(CO)O2)n1
InChIInChI=1S/C17H16N2O4/c20-8-9-5-6-14(23-9)16-15-11(7-13(19-16)17(21)22)10-3-1-2-4-12(10)18-15/h1-4,7,9,14,18,20H,5-6,8H2,(H,21,22)
InChIKeyUYIVBFKAZRYMCO-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.63
Rot. Bonds3

About 1-[5-(hydroxymethyl)oxolan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

1-[5-(hydroxymethyl)oxolan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 162411114) has the molecular formula C17H16N2O4 and a molecular weight of 312.32 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)oxolan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)oxolan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID162411114
Molecular FormulaC17H16N2O4
Molecular Weight312.32 g/mol
Exact Mass312.11
IUPAC Name1-[5-(hydroxymethyl)oxolan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(C2CCC(CO)O2)n1
InChIInChI=1S/C17H16N2O4/c20-8-9-5-6-14(23-9)16-15-11(7-13(19-16)17(21)22)10-3-1-2-4-12(10)18-15/h1-4,7,9,14,18,20H,5-6,8H2,(H,21,22)
InChIKeyUYIVBFKAZRYMCO-UHFFFAOYSA-N
XLogP2.63
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
Propyl beta-carboline-3-carboxylate
CID 123662
Flazin
CID 5377686
Harman-3-Carboxylic Acid
CID 5406157
Methyl 1-methyl-9H-pyrido(3,4-b)indole-3-carboxylate
CID 5291723
9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-acetyl-
CID 5488588
1,1-Dimethylethyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 124514
Nbbcc
CID 128618
1-[5-(Methoxymethyl)-2-furanyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 131751427
ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037317
Desoxycordifoline
CID 44585556

Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxymethyl)oxolan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-[5-(hydroxymethyl)oxolan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 162411114) is 1-[5-(hydroxymethyl)oxolan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-[5-(hydroxymethyl)oxolan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-[5-(hydroxymethyl)oxolan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)c1cc2c([nH]c3ccccc32)c(C2CCC(CO)O2)n1.
What is the InChIKey of 1-[5-(hydroxymethyl)oxolan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is UYIVBFKAZRYMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c20-8-9-5-6-14(23-9)16-15-11(7-13(19-16)17(21)22)10-3-1-2-4-12(10)18-15/h1-4,7,9,14,18,20H,5-6,8H2,(H,21,22).
What are the key properties of 1-[5-(hydroxymethyl)oxolan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-[5-(hydroxymethyl)oxolan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 312.32 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxymethyl)oxolan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 162411114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).