3-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid

C20H19ClN2O2 — CID 122192182

IUPAC3-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid
SMILESO=C(O)CCN1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O2/c21-14-7-5-13(6-8-14)20-19-16(9-11-23(20)12-10-18(24)25)15-3-1-2-4-17(15)22-19/h1-8,20,22H,9-12H2,(H,24,25)
InChIKeyLVUWGHOKMIGPFO-UHFFFAOYSA-N
MW354.84 g/mol
LogP4.24
Rot. Bonds4

About 3-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid

3-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid (PubChem CID 122192182) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid
PubChem CID122192182
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name3-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid
SMILESO=C(O)CCN1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O2/c21-14-7-5-13(6-8-14)20-19-16(9-11-23(20)12-10-18(24)25)15-3-1-2-4-17(15)22-19/h1-8,20,22H,9-12H2,(H,24,25)
InChIKeyLVUWGHOKMIGPFO-UHFFFAOYSA-N
XLogP4.24
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Taragarestrant
CID 130330722
(1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 987146
(E)-3-(4-((1R,3R)-2-(2-Fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl)acrylic acid
CID 86345430
1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 135230893
(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 122192190
(1R,3S)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744949
Mmv008138
CID 2829106
1-(4-chlorophenyl)-2-(3-cyclopentylpropanoyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16031104
{2-[2-(4-Chloro-phenyl)-1H-indol-3-yl]-ethyl}-ethyl-methyl-amine
CID 44324056
4-(4-Chlorophenyl)-1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-4-ol
CID 44438230
3-Amino-1-(6-chloro-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 46224838
2-benzoyl-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 46359963

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid (CID 122192182) is 3-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid is O=C(O)CCN1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid?
The InChIKey is LVUWGHOKMIGPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c21-14-7-5-13(6-8-14)20-19-16(9-11-23(20)12-10-18(24)25)15-3-1-2-4-17(15)22-19/h1-8,20,22H,9-12H2,(H,24,25).
What are the key properties of 3-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid?
3-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid has a molecular weight of 354.84 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid is sourced from PubChem (CID 122192182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).