2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride

C16H21ClN2O2 — CID 86767494

IUPAC2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride
SMILESCC(C)N1CCc2c(c3ccccc3n2CC(=O)O)C1.Cl
InChIInChI=1S/C16H20N2O2.ClH/c1-11(2)17-8-7-15-13(9-17)12-5-3-4-6-14(12)18(15)10-16(19)20;/h3-6,11H,7-10H2,1-2H3,(H,19,20);1H
InChIKeyLIBILUUKWWMAOH-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.91
Rot. Bonds3

About 2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride

2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride (PubChem CID 86767494) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride
PubChem CID86767494
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride
SMILESCC(C)N1CCc2c(c3ccccc3n2CC(=O)O)C1.Cl
InChIInChI=1S/C16H20N2O2.ClH/c1-11(2)17-8-7-15-13(9-17)12-5-3-4-6-14(12)18(15)10-16(19)20;/h3-6,11H,7-10H2,1-2H3,(H,19,20);1H
InChIKeyLIBILUUKWWMAOH-UHFFFAOYSA-N
XLogP2.91
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride (CID 86767494) is 2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride is CC(C)N1CCc2c(c3ccccc3n2CC(=O)O)C1.Cl.
What is the InChIKey of 2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride?
The InChIKey is LIBILUUKWWMAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2.ClH/c1-11(2)17-8-7-15-13(9-17)12-5-3-4-6-14(12)18(15)10-16(19)20;/h3-6,11H,7-10H2,1-2H3,(H,19,20);1H.
What are the key properties of 2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride?
2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride has a molecular weight of 308.81 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride is sourced from PubChem (CID 86767494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).