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

C17H14Cl2N2 — CID 2828697

IUPAC1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESClc1ccc(C2NCCc3c2[nH]c2ccccc32)c(Cl)c1
InChIInChI=1S/C17H14Cl2N2/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/h1-6,9,16,20-21H,7-8H2
InChIKeyKVXJJHFLOAFTDX-UHFFFAOYSA-N
MW317.22 g/mol
LogP4.71
Rot. Bonds1

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

1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 2828697) has the molecular formula C17H14Cl2N2 and a molecular weight of 317.22 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID2828697
Molecular FormulaC17H14Cl2N2
Molecular Weight317.22 g/mol
Exact Mass316.05
IUPAC Name1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESClc1ccc(C2NCCc3c2[nH]c2ccccc32)c(Cl)c1
InChIInChI=1S/C17H14Cl2N2/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/h1-6,9,16,20-21H,7-8H2
InChIKeyKVXJJHFLOAFTDX-UHFFFAOYSA-N
XLogP4.71
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 2828697) is 1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Clc1ccc(C2NCCc3c2[nH]c2ccccc32)c(Cl)c1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is KVXJJHFLOAFTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2/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/h1-6,9,16,20-21H,7-8H2.
What are the key properties of 1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 317.22 g/mol, XLogP of 4.71, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 2828697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).