acetic acid;1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C18H24N2O4 — CID 23724351

IUPACacetic acid;1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(=O)O.CC(C)CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C16H20N2O2.C2H4O2/c1-9(2)7-13-15-11(8-14(17-13)16(19)20)10-5-3-4-6-12(10)18-15;1-2(3)4/h3-6,9,13-14,17-18H,7-8H2,1-2H3,(H,19,20);1H3,(H,3,4)
InChIKeyIZADRNUZYBKDPP-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.94
Rot. Bonds3

About acetic acid;1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

acetic acid;1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 23724351) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is acetic acid;1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID23724351
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nameacetic acid;1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(=O)O.CC(C)CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C16H20N2O2.C2H4O2/c1-9(2)7-13-15-11(8-14(17-13)16(19)20)10-5-3-4-6-12(10)18-15;1-2(3)4/h3-6,9,13-14,17-18H,7-8H2,1-2H3,(H,19,20);1H3,(H,3,4)
InChIKeyIZADRNUZYBKDPP-UHFFFAOYSA-N
XLogP2.94
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetic acid;1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3R)-1-[(E)-4-methoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 11034368
methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 102026942
methyl 1-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 12789154
methyl (1S,3R)-1-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 54222807
(1S,3S)-1-benzoyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 40548372
(1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 854864
(1S,3S)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 712336
(1S,3S)-1-[(2R,3R)-1,2,3,4-tetrahydroxybutyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 102303926
(1R,3S)-1-[(2R,3R)-1,2,3,4-tetrahydroxybutyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 102303925
(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
methyl (1R,3S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 707583
(1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 6996466

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of acetic acid;1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 23724351) is acetic acid;1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for acetic acid;1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for acetic acid;1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is CC(=O)O.CC(C)CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21.
What is the InChIKey of acetic acid;1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is IZADRNUZYBKDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2.C2H4O2/c1-9(2)7-13-15-11(8-14(17-13)16(19)20)10-5-3-4-6-12(10)18-15;1-2(3)4/h3-6,9,13-14,17-18H,7-8H2,1-2H3,(H,19,20);1H3,(H,3,4).
What are the key properties of acetic acid;1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
acetic acid;1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 2.94, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 23724351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).