tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[1-(1H-indol-3-yl)ethyl]-1,3-thiazole;5-[1-(3H-inden-1-yl)ethyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole;1-(1H-indol-3-yl)ethanone

C80H79Cl2N7O7S3 — CID 159745599

About tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[1-(1H-indol-3-yl)ethyl]-1,3-thiazole;5-[1-(3H-inden-1-yl)ethyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole;1-(1H-indol-3-yl)ethanone

tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[1-(1H-indol-3-yl)ethyl]-1,3-thiazole;5-[1-(3H-inden-1-yl)ethyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole;1-(1H-indol-3-yl)ethanone (PubChem CID 159745599) has the molecular formula C80H79Cl2N7O7S3 and a molecular weight of 1417.66 g/mol. Its IUPAC name is tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[1-(1H-indol-3-yl)ethyl]-1,3-thiazole;5-[1-(3H-inden-1-yl)ethyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole;1-(1H-indol-3-yl)ethanone.

Molecular Properties

• Compound Name: tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[1-(1H-indol-3-yl)ethyl]-1,3-thiazole;5-[1-(3H-inden-1-yl)ethyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole;1-(1H-indol-3-yl)ethanone
• PubChem CID: 159745599
• Molecular Formula: C80H79Cl2N7O7S3
• Molecular Weight: 1417.66 g/mol
• Exact Mass: 1415.46
• IUPAC Name: tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[1-(1H-indol-3-yl)ethyl]-1,3-thiazole;5-[1-(3H-inden-1-yl)ethyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole;1-(1H-indol-3-yl)ethanone
• SMILES: CC(=O)c1c[nH]c2ccccc12.CC(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12.CC(C)(C)OC(=O)n1cc(C(C)(O)c2cnc(Cl)s2)c2ccccc21.CC(C1=CCc2ccccc21)c1cnc(C2CCc3ccccc3C2)s1.CC(c1cnc(Cl)s1)c1c[nH]c2ccccc12
• InChI: InChI=1S/C24H23NS.C18H19ClN2O3S.C15H17NO3.C13H11ClN2S.C10H9NO/c1-16(21-13-12-18-7-4-5-9-22(18)21)23-15-25-24(26-23)20-11-10-17-6-2-3-8-19(17)14-20;1-17(2,3)24-16(22)21-10-12(11-7-5-6-8-13(11)21)18(4,23)14-9-20-15(19)25-14;1-10(17)12-9-16(14(18)19-15(2,3)4)13-8-6-5-7-11(12)13;1-8(12-7-16-13(14)17-12)10-6-15-11-5-3-2-4-9(10)11;1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-9,13,15-16,20H,10-12,14H2,1H3;5-10,23H,1-4H3;5-9H,1-4H3;2-8,15H,1H3;2-6,11H,1H3
• InChIKey: NCZTXKGSXZFXFC-UHFFFAOYSA-N
• XLogP: 21.38
• TPSA: 187.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.66
LogP ≤ 5	21.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[1-(1H-indol-3-yl)ethyl]-1,3-thiazole;5-[1-(3H-inden-1-yl)ethyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole;1-(1H-indol-3-yl)ethanone?

The IUPAC name of tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[1-(1H-indol-3-yl)ethyl]-1,3-thiazole;5-[1-(3H-inden-1-yl)ethyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole;1-(1H-indol-3-yl)ethanone (CID 159745599) is tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[1-(1H-indol-3-yl)ethyl]-1,3-thiazole;5-[1-(3H-inden-1-yl)ethyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole;1-(1H-indol-3-yl)ethanone.

What is the SMILES notation for tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[1-(1H-indol-3-yl)ethyl]-1,3-thiazole;5-[1-(3H-inden-1-yl)ethyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole;1-(1H-indol-3-yl)ethanone?

The canonical SMILES for tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[1-(1H-indol-3-yl)ethyl]-1,3-thiazole;5-[1-(3H-inden-1-yl)ethyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole;1-(1H-indol-3-yl)ethanone is CC(=O)c1c[nH]c2ccccc12.CC(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12.CC(C)(C)OC(=O)n1cc(C(C)(O)c2cnc(Cl)s2)c2ccccc21.CC(C1=CCc2ccccc21)c1cnc(C2CCc3ccccc3C2)s1.CC(c1cnc(Cl)s1)c1c[nH]c2ccccc12.

What is the InChIKey of tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[1-(1H-indol-3-yl)ethyl]-1,3-thiazole;5-[1-(3H-inden-1-yl)ethyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole;1-(1H-indol-3-yl)ethanone?

The InChIKey is NCZTXKGSXZFXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NS.C18H19ClN2O3S.C15H17NO3.C13H11ClN2S.C10H9NO/c1-16(21-13-12-18-7-4-5-9-22(18)21)23-15-25-24(26-23)20-11-10-17-6-2-3-8-19(17)14-20;1-17(2,3)24-16(22)21-10-12(11-7-5-6-8-13(11)21)18(4,23)14-9-20-15(19)25-14;1-10(17)12-9-16(14(18)19-15(2,3)4)13-8-6-5-7-11(12)13;1-8(12-7-16-13(14)17-12)10-6-15-11-5-3-2-4-9(10)11;1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-9,13,15-16,20H,10-12,14H2,1H3;5-10,23H,1-4H3;5-9H,1-4H3;2-8,15H,1H3;2-6,11H,1H3.

What are the key properties of tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[1-(1H-indol-3-yl)ethyl]-1,3-thiazole;5-[1-(3H-inden-1-yl)ethyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole;1-(1H-indol-3-yl)ethanone?

tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[1-(1H-indol-3-yl)ethyl]-1,3-thiazole;5-[1-(3H-inden-1-yl)ethyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole;1-(1H-indol-3-yl)ethanone has a molecular weight of 1417.66 g/mol, XLogP of 21.38, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-acetylindole-1-carboxylate;tert-butyl 3-[1-(2-chloro-1,3-thiazol-5-yl)-1-hydroxyethyl]indole-1-carboxylate;2-chloro-5-[1-(1H-indol-3-yl)ethyl]-1,3-thiazole;5-[1-(3H-inden-1-yl)ethyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole;1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 159745599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).