5-[2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)ethyl]-4-methyl-1,3-thiazole

C20H25N3S — CID 58147006

IUPAC5-[2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)ethyl]-4-methyl-1,3-thiazole
SMILESCc1ccc2c(c1)c1c(n2CCc2scnc2C)CCCN(C)C1
InChIInChI=1S/C20H25N3S/c1-14-6-7-19-16(11-14)17-12-22(3)9-4-5-18(17)23(19)10-8-20-15(2)21-13-24-20/h6-7,11,13H,4-5,8-10,12H2,1-3H3
InChIKeyKDPUREROUGDBNW-UHFFFAOYSA-N
MW339.51 g/mol
LogP4.34
Rot. Bonds3

About 5-[2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)ethyl]-4-methyl-1,3-thiazole

5-[2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)ethyl]-4-methyl-1,3-thiazole (PubChem CID 58147006) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is 5-[2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)ethyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)ethyl]-4-methyl-1,3-thiazole
PubChem CID58147006
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name5-[2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)ethyl]-4-methyl-1,3-thiazole
SMILESCc1ccc2c(c1)c1c(n2CCc2scnc2C)CCCN(C)C1
InChIInChI=1S/C20H25N3S/c1-14-6-7-19-16(11-14)17-12-22(3)9-4-5-18(17)23(19)10-8-20-15(2)21-13-24-20/h6-7,11,13H,4-5,8-10,12H2,1-3H3
InChIKeyKDPUREROUGDBNW-UHFFFAOYSA-N
XLogP4.34
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)ethyl]-4-methyl-1,3-thiazole 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 5-[2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)ethyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)ethyl]-4-methyl-1,3-thiazole (CID 58147006) is 5-[2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)ethyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)ethyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)ethyl]-4-methyl-1,3-thiazole is Cc1ccc2c(c1)c1c(n2CCc2scnc2C)CCCN(C)C1.
What is the InChIKey of 5-[2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)ethyl]-4-methyl-1,3-thiazole?
The InChIKey is KDPUREROUGDBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S/c1-14-6-7-19-16(11-14)17-12-22(3)9-4-5-18(17)23(19)10-8-20-15(2)21-13-24-20/h6-7,11,13H,4-5,8-10,12H2,1-3H3.
What are the key properties of 5-[2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)ethyl]-4-methyl-1,3-thiazole?
5-[2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)ethyl]-4-methyl-1,3-thiazole has a molecular weight of 339.51 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)ethyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 58147006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).