O-ethyl 6-benzyl-2,3-dihydro-1H-azepino[4,5-b]indole-5-carbothioate

C22H22N2OS — CID 87086893

IUPACO-ethyl 6-benzyl-2,3-dihydro-1H-azepino[4,5-b]indole-5-carbothioate
SMILESCCOC(=S)C1=CNCCc2c1n(Cc1ccccc1)c1ccccc21
InChIInChI=1S/C22H22N2OS/c1-2-25-22(26)19-14-23-13-12-18-17-10-6-7-11-20(17)24(21(18)19)15-16-8-4-3-5-9-16/h3-11,14,23H,2,12-13,15H2,1H3
InChIKeyKBQRTTOJUNAMJQ-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.54
Rot. Bonds4

About O-ethyl 6-benzyl-2,3-dihydro-1H-azepino[4,5-b]indole-5-carbothioate

O-ethyl 6-benzyl-2,3-dihydro-1H-azepino[4,5-b]indole-5-carbothioate (PubChem CID 87086893) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is O-ethyl 6-benzyl-2,3-dihydro-1H-azepino[4,5-b]indole-5-carbothioate.

Molecular Properties

Compound NameO-ethyl 6-benzyl-2,3-dihydro-1H-azepino[4,5-b]indole-5-carbothioate
PubChem CID87086893
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC NameO-ethyl 6-benzyl-2,3-dihydro-1H-azepino[4,5-b]indole-5-carbothioate
SMILESCCOC(=S)C1=CNCCc2c1n(Cc1ccccc1)c1ccccc21
InChIInChI=1S/C22H22N2OS/c1-2-25-22(26)19-14-23-13-12-18-17-10-6-7-11-20(17)24(21(18)19)15-16-8-4-3-5-9-16/h3-11,14,23H,2,12-13,15H2,1H3
InChIKeyKBQRTTOJUNAMJQ-UHFFFAOYSA-N
XLogP4.54
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-ethyl 6-benzyl-2,3-dihydro-1H-azepino[4,5-b]indole-5-carbothioate 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

9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 91115191
diethyl 2-(9-benzyl-1,2,3,4-tetrahydrocarbazol-2-yl)propanedioate
CID 54473969
O-ethyl 3-benzyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carbothioate
CID 86759581
2-benzyl-9-[(3-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione
CID 89188498
ethyl 5-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 68923339
2-benzyl-9-[(3-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione
CID 127043741
1-benzylindole-2,3-diamine
CID 142192316
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54711837
2,4-dibenzyl-1H-pyrrolo[3,4-b]indol-3-one
CID 134117126
ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 25019455
ethyl 5-benzyl-4-oxopyrano[3,2-b]indole-2-carboxylate
CID 10020576
ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
CID 53277831

Frequently Asked Questions

What is the IUPAC name of O-ethyl 6-benzyl-2,3-dihydro-1H-azepino[4,5-b]indole-5-carbothioate?
The IUPAC name of O-ethyl 6-benzyl-2,3-dihydro-1H-azepino[4,5-b]indole-5-carbothioate (CID 87086893) is O-ethyl 6-benzyl-2,3-dihydro-1H-azepino[4,5-b]indole-5-carbothioate.
What is the SMILES notation for O-ethyl 6-benzyl-2,3-dihydro-1H-azepino[4,5-b]indole-5-carbothioate?
The canonical SMILES for O-ethyl 6-benzyl-2,3-dihydro-1H-azepino[4,5-b]indole-5-carbothioate is CCOC(=S)C1=CNCCc2c1n(Cc1ccccc1)c1ccccc21.
What is the InChIKey of O-ethyl 6-benzyl-2,3-dihydro-1H-azepino[4,5-b]indole-5-carbothioate?
The InChIKey is KBQRTTOJUNAMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS/c1-2-25-22(26)19-14-23-13-12-18-17-10-6-7-11-20(17)24(21(18)19)15-16-8-4-3-5-9-16/h3-11,14,23H,2,12-13,15H2,1H3.
What are the key properties of O-ethyl 6-benzyl-2,3-dihydro-1H-azepino[4,5-b]indole-5-carbothioate?
O-ethyl 6-benzyl-2,3-dihydro-1H-azepino[4,5-b]indole-5-carbothioate has a molecular weight of 362.50 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 6-benzyl-2,3-dihydro-1H-azepino[4,5-b]indole-5-carbothioate is sourced from PubChem (CID 87086893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).