1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C20H21N3O2 — CID 3502348

IUPAC1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCN(C)c1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C20H21N3O2/c1-23(2)13-9-7-12(8-10-13)18-19-15(11-17(22-18)20(24)25)14-5-3-4-6-16(14)21-19/h3-10,17-18,21-22H,11H2,1-2H3,(H,24,25)
InChIKeyPSBAHRQDIWLSSI-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.92
Rot. Bonds3

About 1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 3502348) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID3502348
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCN(C)c1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C20H21N3O2/c1-23(2)13-9-7-12(8-10-13)18-19-15(11-17(22-18)20(24)25)14-5-3-4-6-16(14)21-19/h3-10,17-18,21-22H,11H2,1-2H3,(H,24,25)
InChIKeyPSBAHRQDIWLSSI-UHFFFAOYSA-N
XLogP2.92
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 3502348) is 1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is CN(C)c1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is PSBAHRQDIWLSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-23(2)13-9-7-12(8-10-13)18-19-15(11-17(22-18)20(24)25)14-5-3-4-6-16(14)21-19/h3-10,17-18,21-22H,11H2,1-2H3,(H,24,25).
What are the key properties of 1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 335.41 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 3502348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).