[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C21H16ClN3OS — CID 18209057

IUPAC[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESO=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C21H16ClN3OS/c22-14-7-5-13(6-8-14)20-24-19(12-27-20)21(26)25-10-9-18-16(11-25)15-3-1-2-4-17(15)23-18/h1-8,12,23H,9-11H2
InChIKeyGMXAJTRVCURKHC-UHFFFAOYSA-N
MW393.90 g/mol
LogP5.14
Rot. Bonds2

About [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 18209057) has the molecular formula C21H16ClN3OS and a molecular weight of 393.90 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID18209057
Molecular FormulaC21H16ClN3OS
Molecular Weight393.90 g/mol
Exact Mass393.07
IUPAC Name[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESO=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C21H16ClN3OS/c22-14-7-5-13(6-8-14)20-24-19(12-27-20)21(26)25-10-9-18-16(11-25)15-3-1-2-4-17(15)23-18/h1-8,12,23H,9-11H2
InChIKeyGMXAJTRVCURKHC-UHFFFAOYSA-N
XLogP5.14
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.90
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 46579239
(2-chlorofuran-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 106686229
(3-amino-1H-1,2,4-triazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 62792111
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone
CID 141122656
N-[1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]benzamide
CID 34424164
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(2,4,6-trifluorophenyl)methanone
CID 141122655
(2-pyridin-4-yl-1,3-thiazol-4-yl)-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 167823456
(5-bromofuran-2-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 42535435
[4-(4-chlorophenoxy)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 166338837
[4-(1-hydroxyethyl)phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 172895192
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
[4-[hydroxy(oxido)amino]phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 163134298

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 18209057) is [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is GMXAJTRVCURKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3OS/c22-14-7-5-13(6-8-14)20-24-19(12-27-20)21(26)25-10-9-18-16(11-25)15-3-1-2-4-17(15)23-18/h1-8,12,23H,9-11H2.
What are the key properties of [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 393.90 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 18209057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).