N-(1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioyl)-4-methoxybenzamide

C22H23N3O2S — CID 3868636

IUPACN-(1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioyl)-4-methoxybenzamide
SMILESCCC1c2[nH]c3ccccc3c2CCN1C(=S)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H23N3O2S/c1-3-19-20-17(16-6-4-5-7-18(16)23-20)12-13-25(19)22(28)24-21(26)14-8-10-15(27-2)11-9-14/h4-11,19,23H,3,12-13H2,1-2H3,(H,24,26,28)
InChIKeyDBPBVXARFXAKSY-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.20
Rot. Bonds3

About N-(1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioyl)-4-methoxybenzamide

N-(1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioyl)-4-methoxybenzamide (PubChem CID 3868636) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-(1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioyl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-(1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioyl)-4-methoxybenzamide
PubChem CID3868636
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC NameN-(1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioyl)-4-methoxybenzamide
SMILESCCC1c2[nH]c3ccccc3c2CCN1C(=S)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H23N3O2S/c1-3-19-20-17(16-6-4-5-7-18(16)23-20)12-13-25(19)22(28)24-21(26)14-8-10-15(27-2)11-9-14/h4-11,19,23H,3,12-13H2,1-2H3,(H,24,26,28)
InChIKeyDBPBVXARFXAKSY-UHFFFAOYSA-N
XLogP4.20
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
1-ethyl-N-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
CID 23877395
1-ethyl-N-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 45106307
N-(2-bromo-4-fluorophenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
CID 3754157
(2-bromophenyl)-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 1019699
1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 2244550
N-(2-ethylphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920810
1-(4-methoxyphenyl)-N-(3-methoxypropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920815
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 1240692
[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 92730434
propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 40684002
(1R)-N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745466

Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioyl)-4-methoxybenzamide?
The IUPAC name of N-(1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioyl)-4-methoxybenzamide (CID 3868636) is N-(1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioyl)-4-methoxybenzamide.
What is the SMILES notation for N-(1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioyl)-4-methoxybenzamide?
The canonical SMILES for N-(1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioyl)-4-methoxybenzamide is CCC1c2[nH]c3ccccc3c2CCN1C(=S)NC(=O)c1ccc(OC)cc1.
What is the InChIKey of N-(1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioyl)-4-methoxybenzamide?
The InChIKey is DBPBVXARFXAKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-3-19-20-17(16-6-4-5-7-18(16)23-20)12-13-25(19)22(28)24-21(26)14-8-10-15(27-2)11-9-14/h4-11,19,23H,3,12-13H2,1-2H3,(H,24,26,28).
What are the key properties of N-(1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioyl)-4-methoxybenzamide?
N-(1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioyl)-4-methoxybenzamide has a molecular weight of 393.51 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioyl)-4-methoxybenzamide is sourced from PubChem (CID 3868636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).