(2-benzyl-4-methyl-1,3-thiazol-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C24H23N3O2S — CID 46969443

IUPAC(2-benzyl-4-methyl-1,3-thiazol-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)c1sc(Cc2ccccc2)nc1C)CC3
InChIInChI=1S/C24H23N3O2S/c1-15-23(30-22(25-15)12-16-6-4-3-5-7-16)24(28)27-11-10-21-19(14-27)18-13-17(29-2)8-9-20(18)26-21/h3-9,13,26H,10-12,14H2,1-2H3
InChIKeySYQYRULMUFYZQH-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.73
Rot. Bonds4

About (2-benzyl-4-methyl-1,3-thiazol-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

(2-benzyl-4-methyl-1,3-thiazol-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 46969443) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is (2-benzyl-4-methyl-1,3-thiazol-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(2-benzyl-4-methyl-1,3-thiazol-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID46969443
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name(2-benzyl-4-methyl-1,3-thiazol-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)c1sc(Cc2ccccc2)nc1C)CC3
InChIInChI=1S/C24H23N3O2S/c1-15-23(30-22(25-15)12-16-6-4-3-5-7-16)24(28)27-11-10-21-19(14-27)18-13-17(29-2)8-9-20(18)26-21/h3-9,13,26H,10-12,14H2,1-2H3
InChIKeySYQYRULMUFYZQH-UHFFFAOYSA-N
XLogP4.73
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
CID 42506667
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089341
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(2-methylphenyl)methanone
CID 113090173
2-(2-bromophenyl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089347
(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 157058361
8-methoxy-N-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 113089350
(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone
CID 42506820
(4,6-dimethoxy-1H-indol-2-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 46970719
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 131907921
2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 146041786
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 39080600

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-4-methyl-1,3-thiazol-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of (2-benzyl-4-methyl-1,3-thiazol-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 46969443) is (2-benzyl-4-methyl-1,3-thiazol-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for (2-benzyl-4-methyl-1,3-thiazol-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for (2-benzyl-4-methyl-1,3-thiazol-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is COc1ccc2[nH]c3c(c2c1)CN(C(=O)c1sc(Cc2ccccc2)nc1C)CC3.
What is the InChIKey of (2-benzyl-4-methyl-1,3-thiazol-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is SYQYRULMUFYZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-15-23(30-22(25-15)12-16-6-4-3-5-7-16)24(28)27-11-10-21-19(14-27)18-13-17(29-2)8-9-20(18)26-21/h3-9,13,26H,10-12,14H2,1-2H3.
What are the key properties of (2-benzyl-4-methyl-1,3-thiazol-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 417.53 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-4-methyl-1,3-thiazol-5-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 46969443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).