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

C19H18Cl2N2O2 — CID 52993560

IUPACacetic acid;1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCC(=O)O.Clc1ccc(C2NCCc3c2[nH]c2ccccc32)c(Cl)c1
InChIInChI=1S/C17H14Cl2N2.C2H4O2/c18-10-5-6-13(14(19)9-10)16-17-12(7-8-20-16)11-3-1-2-4-15(11)21-17;1-2(3)4/h1-6,9,16,20-21H,7-8H2;1H3,(H,3,4)
InChIKeyGWBDDQOUIYOIHQ-UHFFFAOYSA-N
MW377.27 g/mol
LogP4.80
Rot. Bonds1

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

acetic acid;1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 52993560) has the molecular formula C19H18Cl2N2O2 and a molecular weight of 377.27 g/mol. Its IUPAC name is acetic acid;1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Nameacetic acid;1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID52993560
Molecular FormulaC19H18Cl2N2O2
Molecular Weight377.27 g/mol
Exact Mass376.07
IUPAC Nameacetic acid;1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCC(=O)O.Clc1ccc(C2NCCc3c2[nH]c2ccccc32)c(Cl)c1
InChIInChI=1S/C17H14Cl2N2.C2H4O2/c18-10-5-6-13(14(19)9-10)16-17-12(7-8-20-16)11-3-1-2-4-15(11)21-17;1-2(3)4/h1-6,9,16,20-21H,7-8H2;1H3,(H,3,4)
InChIKeyGWBDDQOUIYOIHQ-UHFFFAOYSA-N
XLogP4.80
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of acetic acid;1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 52993560) is acetic acid;1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for acetic acid;1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for acetic acid;1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CC(=O)O.Clc1ccc(C2NCCc3c2[nH]c2ccccc32)c(Cl)c1.
What is the InChIKey of acetic acid;1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is GWBDDQOUIYOIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2.C2H4O2/c18-10-5-6-13(14(19)9-10)16-17-12(7-8-20-16)11-3-1-2-4-15(11)21-17;1-2(3)4/h1-6,9,16,20-21H,7-8H2;1H3,(H,3,4).
What are the key properties of acetic acid;1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
acetic acid;1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 377.27 g/mol, XLogP of 4.80, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 52993560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).