3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-methoxyphenyl)indole-6-carboxamide

C23H23N3O2S — CID 58694179

IUPAC3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-methoxyphenyl)indole-6-carboxamide
SMILESCOc1ccc(-n2cc(-c3nc(C(C)(C)C)cs3)c3ccc(C(N)=O)cc32)cc1
InChIInChI=1S/C23H23N3O2S/c1-23(2,3)20-13-29-22(25-20)18-12-26(15-6-8-16(28-4)9-7-15)19-11-14(21(24)27)5-10-17(18)19/h5-13H,1-4H3,(H2,24,27)
InChIKeyNQJGIKLFXDIFQX-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.16
Rot. Bonds4

About 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-methoxyphenyl)indole-6-carboxamide

3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-methoxyphenyl)indole-6-carboxamide (PubChem CID 58694179) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-methoxyphenyl)indole-6-carboxamide.

Molecular Properties

Compound Name3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-methoxyphenyl)indole-6-carboxamide
PubChem CID58694179
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-methoxyphenyl)indole-6-carboxamide
SMILESCOc1ccc(-n2cc(-c3nc(C(C)(C)C)cs3)c3ccc(C(N)=O)cc32)cc1
InChIInChI=1S/C23H23N3O2S/c1-23(2,3)20-13-29-22(25-20)18-12-26(15-6-8-16(28-4)9-7-15)19-11-14(21(24)27)5-10-17(18)19/h5-13H,1-4H3,(H2,24,27)
InChIKeyNQJGIKLFXDIFQX-UHFFFAOYSA-N
XLogP5.16
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-methoxyphenyl)indole-6-carboxamide?
The IUPAC name of 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-methoxyphenyl)indole-6-carboxamide (CID 58694179) is 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-methoxyphenyl)indole-6-carboxamide.
What is the SMILES notation for 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-methoxyphenyl)indole-6-carboxamide?
The canonical SMILES for 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-methoxyphenyl)indole-6-carboxamide is COc1ccc(-n2cc(-c3nc(C(C)(C)C)cs3)c3ccc(C(N)=O)cc32)cc1.
What is the InChIKey of 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-methoxyphenyl)indole-6-carboxamide?
The InChIKey is NQJGIKLFXDIFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-23(2,3)20-13-29-22(25-20)18-12-26(15-6-8-16(28-4)9-7-15)19-11-14(21(24)27)5-10-17(18)19/h5-13H,1-4H3,(H2,24,27).
What are the key properties of 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-methoxyphenyl)indole-6-carboxamide?
3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-methoxyphenyl)indole-6-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-methoxyphenyl)indole-6-carboxamide is sourced from PubChem (CID 58694179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).