9-benzyl-1-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C24H22N2O3 — CID 20781098

IUPAC9-benzyl-1-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCc1ccc2c(c1)c1c(n2Cc2ccccc2)C(c2ccco2)NC(C(=O)O)C1
InChIInChI=1S/C24H22N2O3/c1-15-9-10-20-17(12-15)18-13-19(24(27)28)25-22(21-8-5-11-29-21)23(18)26(20)14-16-6-3-2-4-7-16/h2-12,19,22,25H,13-14H2,1H3,(H,27,28)
InChIKeyWNYBNYKOPYNZPZ-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.28
Rot. Bonds4

About 9-benzyl-1-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

9-benzyl-1-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 20781098) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is 9-benzyl-1-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name9-benzyl-1-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID20781098
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name9-benzyl-1-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCc1ccc2c(c1)c1c(n2Cc2ccccc2)C(c2ccco2)NC(C(=O)O)C1
InChIInChI=1S/C24H22N2O3/c1-15-9-10-20-17(12-15)18-13-19(24(27)28)25-22(21-8-5-11-29-21)23(18)26(20)14-16-6-3-2-4-7-16/h2-12,19,22,25H,13-14H2,1H3,(H,27,28)
InChIKeyWNYBNYKOPYNZPZ-UHFFFAOYSA-N
XLogP4.28
TPSA67.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 9-benzyl-1-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid with MolForge

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Related Compounds

1-[2-(4-Carboxypiperidin-1-Yl)-2-Oxoethyl]-3-Cyclohexyl-2-Furan-3-Yl-1h-Indole-6-Carboxylic Acid
CID 10435195
1-(9H-carbazol-9-yl)-3-(((furan-2-yl)methyl)amino)propan-2-ol
CID 652652
(S)-2-[(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]-3-(4-furan-2-yl-phenyl)-propionylamino]-3-(1H-indol-3-yl)-propionic acid
CID 44311699
2-(2,5-dimethyl-1H-indol-3-yl)-N-(furan-2-ylmethyl)ethan-1-amine hydrochloride
CID 2770996
N-[2-(dimethylamino)-2-phenylethyl]-2-(furan-2-yl)quinoline-4-carboxamide
CID 3372555
1-Cyclohexyl-2-(3-furyl)-3-methyl-indole-5-carboxylic acid
CID 16076181
N-[2-(Furan-2-YL)ethyl]-1,2,3-trimethyl-1H-indole-5-carboxamide
CID 20940054
N-Furan-2-ylmethyl-N-isopropyl-2-(2-phenyl-1H-indol-3-yl)-acetamide
CID 10156140
3-[4-(1-furan-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10273238
3-[4-(1-Furan-3-ylmethyl-1H-indol-3-yl)-piperidin-1-ylmethyl]-benzoic acid
CID 17964355
3-Cyclohexyl-2-(3-furyl)-1-(2-morpholino-2-oxo-ethyl)indole-6-carboxylic acid
CID 21105257
ethyl 9-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]carbazole-3-carboxylate
CID 57402501

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 9-benzyl-1-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 20781098) is 9-benzyl-1-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 9-benzyl-1-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 9-benzyl-1-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is Cc1ccc2c(c1)c1c(n2Cc2ccccc2)C(c2ccco2)NC(C(=O)O)C1.
What is the InChIKey of 9-benzyl-1-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is WNYBNYKOPYNZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-15-9-10-20-17(12-15)18-13-19(24(27)28)25-22(21-8-5-11-29-21)23(18)26(20)14-16-6-3-2-4-7-16/h2-12,19,22,25H,13-14H2,1H3,(H,27,28).
What are the key properties of 9-benzyl-1-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
9-benzyl-1-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 20781098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).