1-[5-(hydroxymethyl)furan-2-yl]-6-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid

C18H14N2O4 — CID 141129142

IUPAC1-[5-(hydroxymethyl)furan-2-yl]-6-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCc1ccc2[nH]c3c(-c4ccc(CO)o4)nc(C(=O)O)cc3c2c1
InChIInChI=1S/C18H14N2O4/c1-9-2-4-13-11(6-9)12-7-14(18(22)23)20-17(16(12)19-13)15-5-3-10(8-21)24-15/h2-7,19,21H,8H2,1H3,(H,22,23)
InChIKeyVCCMTGYPGGMVAT-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.48
Rot. Bonds3

About 1-[5-(hydroxymethyl)furan-2-yl]-6-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid

1-[5-(hydroxymethyl)furan-2-yl]-6-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 141129142) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)furan-2-yl]-6-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)furan-2-yl]-6-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID141129142
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name1-[5-(hydroxymethyl)furan-2-yl]-6-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCc1ccc2[nH]c3c(-c4ccc(CO)o4)nc(C(=O)O)cc3c2c1
InChIInChI=1S/C18H14N2O4/c1-9-2-4-13-11(6-9)12-7-14(18(22)23)20-17(16(12)19-13)15-5-3-10(8-21)24-15/h2-7,19,21H,8H2,1H3,(H,22,23)
InChIKeyVCCMTGYPGGMVAT-UHFFFAOYSA-N
XLogP3.48
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[5-(hydroxymethyl)furan-2-yl]-6-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid with MolForge

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Related Compounds

methyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 50936859
[5-(6-methyl-1H-indazol-3-yl)furan-2-yl]methanol
CID 11345202
1-(2-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 175123310
1-fluoro-6-methyl-9H-carbazole-3-carboxylic acid
CID 150426776
methyl 1-(6-methyl-4-phenylquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 102528423
1-(2-benzylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 175115962
6-bromo-1-(2-phenylacetyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 10927695
1-[4-(4-methylsulfonylphenyl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 176780707
3,6-dimethyl-9H-carbazole
CID 144942624
1,3,6-trimethyl-9H-carbazole
CID 139213984
6-(5-methyl-1H-indol-3-yl)pyridine-2-carboxylic acid
CID 82382362
6-methyl-1-propan-2-yl-9H-pyrido[3,4-b]indol-3-amine
CID 115043154

Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxymethyl)furan-2-yl]-6-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-[5-(hydroxymethyl)furan-2-yl]-6-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 141129142) is 1-[5-(hydroxymethyl)furan-2-yl]-6-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-[5-(hydroxymethyl)furan-2-yl]-6-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-[5-(hydroxymethyl)furan-2-yl]-6-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid is Cc1ccc2[nH]c3c(-c4ccc(CO)o4)nc(C(=O)O)cc3c2c1.
What is the InChIKey of 1-[5-(hydroxymethyl)furan-2-yl]-6-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is VCCMTGYPGGMVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-9-2-4-13-11(6-9)12-7-14(18(22)23)20-17(16(12)19-13)15-5-3-10(8-21)24-15/h2-7,19,21H,8H2,1H3,(H,22,23).
What are the key properties of 1-[5-(hydroxymethyl)furan-2-yl]-6-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-[5-(hydroxymethyl)furan-2-yl]-6-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 322.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxymethyl)furan-2-yl]-6-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 141129142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).