2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

C22H22N6O2S — CID 31023482

IUPAC2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCCOc1ccccc1-n1nnnc1SCC(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C22H22N6O2S/c1-2-30-20-10-6-5-9-19(20)28-22(24-25-26-28)31-14-21(29)27-12-11-18-16(13-27)15-7-3-4-8-17(15)23-18/h3-10,23H,2,11-14H2,1H3
InChIKeyMWIHMZCPJDFHLG-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.22
Rot. Bonds6

About 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 31023482) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
PubChem CID31023482
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESCCOc1ccccc1-n1nnnc1SCC(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C22H22N6O2S/c1-2-30-20-10-6-5-9-19(20)28-22(24-25-26-28)31-14-21(29)27-12-11-18-16(13-27)15-7-3-4-8-17(15)23-18/h3-10,23H,2,11-14H2,1H3
InChIKeyMWIHMZCPJDFHLG-UHFFFAOYSA-N
XLogP3.22
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone 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

2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 31030499
1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 26575522
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 41268497
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41461398
2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 41293810
(E)-3-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one
CID 41268548
2-(2,5-dimethylphenyl)sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 41267643
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 31455429
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 1452283
ethyl N-[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate
CID 2632750
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 17473571
methyl 4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]benzoate
CID 2614039

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (CID 31023482) is 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is CCOc1ccccc1-n1nnnc1SCC(=O)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is MWIHMZCPJDFHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-2-30-20-10-6-5-9-19(20)28-22(24-25-26-28)31-14-21(29)27-12-11-18-16(13-27)15-7-3-4-8-17(15)23-18/h3-10,23H,2,11-14H2,1H3.
What are the key properties of 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 434.53 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 31023482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).