5-hydroxy-2-methyl-9-(2-phenylethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-8-carboxylic acid

C21H22N2O3 — CID 91355969

IUPAC5-hydroxy-2-methyl-9-(2-phenylethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-8-carboxylic acid
SMILESCN1CCc2c(n(CCc3ccccc3)c3c(C(=O)O)ccc(O)c23)C1
InChIInChI=1S/C21H22N2O3/c1-22-11-10-15-17(13-22)23(12-9-14-5-3-2-4-6-14)20-16(21(25)26)7-8-18(24)19(15)20/h2-8,24H,9-13H2,1H3,(H,25,26)
InChIKeyUYBFLAVGMKGVKF-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.28
Rot. Bonds4

About 5-hydroxy-2-methyl-9-(2-phenylethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-8-carboxylic acid

5-hydroxy-2-methyl-9-(2-phenylethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-8-carboxylic acid (PubChem CID 91355969) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 5-hydroxy-2-methyl-9-(2-phenylethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2-methyl-9-(2-phenylethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-8-carboxylic acid
PubChem CID91355969
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name5-hydroxy-2-methyl-9-(2-phenylethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-8-carboxylic acid
SMILESCN1CCc2c(n(CCc3ccccc3)c3c(C(=O)O)ccc(O)c23)C1
InChIInChI=1S/C21H22N2O3/c1-22-11-10-15-17(13-22)23(12-9-14-5-3-2-4-6-14)20-16(21(25)26)7-8-18(24)19(15)20/h2-8,24H,9-13H2,1H3,(H,25,26)
InChIKeyUYBFLAVGMKGVKF-UHFFFAOYSA-N
XLogP3.28
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methyl-9-(2-phenylethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-8-carboxylic acid?
The IUPAC name of 5-hydroxy-2-methyl-9-(2-phenylethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-8-carboxylic acid (CID 91355969) is 5-hydroxy-2-methyl-9-(2-phenylethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-8-carboxylic acid.
What is the SMILES notation for 5-hydroxy-2-methyl-9-(2-phenylethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-8-carboxylic acid?
The canonical SMILES for 5-hydroxy-2-methyl-9-(2-phenylethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-8-carboxylic acid is CN1CCc2c(n(CCc3ccccc3)c3c(C(=O)O)ccc(O)c23)C1.
What is the InChIKey of 5-hydroxy-2-methyl-9-(2-phenylethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-8-carboxylic acid?
The InChIKey is UYBFLAVGMKGVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-22-11-10-15-17(13-22)23(12-9-14-5-3-2-4-6-14)20-16(21(25)26)7-8-18(24)19(15)20/h2-8,24H,9-13H2,1H3,(H,25,26).
What are the key properties of 5-hydroxy-2-methyl-9-(2-phenylethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-8-carboxylic acid?
5-hydroxy-2-methyl-9-(2-phenylethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-8-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methyl-9-(2-phenylethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-8-carboxylic acid is sourced from PubChem (CID 91355969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).