4-[[2-(4-hydroxybenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid

C26H22N2O4 — CID 6539930

IUPAC4-[[2-(4-hydroxybenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccc(O)cc2)C3)cc1
InChIInChI=1S/C26H22N2O4/c29-20-11-9-18(10-12-20)25(30)27-14-13-22-21-3-1-2-4-23(21)28(24(22)16-27)15-17-5-7-19(8-6-17)26(31)32/h1-12,29H,13-16H2,(H,31,32)
InChIKeyGTDWWRUAZKFJBC-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.29
Rot. Bonds4

About 4-[[2-(4-hydroxybenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid

4-[[2-(4-hydroxybenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid (PubChem CID 6539930) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-[[2-(4-hydroxybenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-hydroxybenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
PubChem CID6539930
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name4-[[2-(4-hydroxybenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccc(O)cc2)C3)cc1
InChIInChI=1S/C26H22N2O4/c29-20-11-9-18(10-12-20)25(30)27-14-13-22-21-3-1-2-4-23(21)28(24(22)16-27)15-17-5-7-19(8-6-17)26(31)32/h1-12,29H,13-16H2,(H,31,32)
InChIKeyGTDWWRUAZKFJBC-UHFFFAOYSA-N
XLogP4.29
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-hydroxybenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-(4-hydroxybenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid (CID 6539930) is 4-[[2-(4-hydroxybenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(4-hydroxybenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(4-hydroxybenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccc(O)cc2)C3)cc1.
What is the InChIKey of 4-[[2-(4-hydroxybenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid?
The InChIKey is GTDWWRUAZKFJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c29-20-11-9-18(10-12-20)25(30)27-14-13-22-21-3-1-2-4-23(21)28(24(22)16-27)15-17-5-7-19(8-6-17)26(31)32/h1-12,29H,13-16H2,(H,31,32).
What are the key properties of 4-[[2-(4-hydroxybenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid?
4-[[2-(4-hydroxybenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid has a molecular weight of 426.47 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-hydroxybenzoyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid is sourced from PubChem (CID 6539930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).