5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid

C16H20N2O2 — CID 175148722

IUPAC5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
SMILESCC(C)Cn1c2c(c3ccccc31)CN(C(=O)O)CC2
InChIInChI=1S/C16H20N2O2/c1-11(2)9-18-14-6-4-3-5-12(14)13-10-17(16(19)20)8-7-15(13)18/h3-6,11H,7-10H2,1-2H3,(H,19,20)
InChIKeyYLYGFIUZMBPFMJ-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.33
Rot. Bonds2

About 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid

5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid (PubChem CID 175148722) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
PubChem CID175148722
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
SMILESCC(C)Cn1c2c(c3ccccc31)CN(C(=O)O)CC2
InChIInChI=1S/C16H20N2O2/c1-11(2)9-18-14-6-4-3-5-12(14)13-10-17(16(19)20)8-7-15(13)18/h3-6,11H,7-10H2,1-2H3,(H,19,20)
InChIKeyYLYGFIUZMBPFMJ-UHFFFAOYSA-N
XLogP3.33
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid?
The IUPAC name of 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid (CID 175148722) is 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid?
The canonical SMILES for 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid is CC(C)Cn1c2c(c3ccccc31)CN(C(=O)O)CC2.
What is the InChIKey of 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid?
The InChIKey is YLYGFIUZMBPFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11(2)9-18-14-6-4-3-5-12(14)13-10-17(16(19)20)8-7-15(13)18/h3-6,11H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid?
5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid is sourced from PubChem (CID 175148722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).