5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate

C91H74Br2Cl2N12O9S2 — CID 162249875

About 5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate

5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate (PubChem CID 162249875) has the molecular formula C91H74Br2Cl2N12O9S2 and a molecular weight of 1774.52 g/mol. Its IUPAC name is 5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate.

Molecular Properties

• Compound Name: 5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate
• PubChem CID: 162249875
• Molecular Formula: C91H74Br2Cl2N12O9S2
• Molecular Weight: 1774.52 g/mol
• Exact Mass: 1770.29
• IUPAC Name: 5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate
• SMILES: CCCn1cc(C#N)c2cc(Br)ccc21.CCn1c(-c2ccc(OC)cc2)c([N+](=O)[O-])c2ccc(OC)cc21.CCn1cc(C#N)c2cc(Br)ccc21.COC(=O)c1ccc2c(-c3nc(-c4ccncc4)cs3)cn(-c3ccc(OC)cc3)c2c1.COc1ccc(-n2cc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)c3ccc(C(N)=O)cc32)cc1
• InChI: InChI=1S/C25H17Cl2N3O2S.C25H19N3O3S.C18H18N2O4.C12H11BrN2.C11H9BrN2/c1-32-17-6-4-16(5-7-17)30-12-19(18-8-2-15(24(28)31)11-23(18)30)25-29-22(13-33-25)14-3-9-20(26)21(27)10-14;1-30-19-6-4-18(5-7-19)28-14-21(20-8-3-17(13-23(20)28)25(29)31-2)24-27-22(15-32-24)16-9-11-26-12-10-16;1-4-19-16-11-14(24-3)9-10-15(16)18(20(21)22)17(19)12-5-7-13(23-2)8-6-12;1-2-5-15-8-9(7-14)11-6-10(13)3-4-12(11)15;1-2-14-7-8(6-13)10-5-9(12)3-4-11(10)14/h2-13H,1H3,(H2,28,31);3-15H,1-2H3;5-11H,4H2,1-3H3;3-4,6,8H,2,5H2,1H3;3-5,7H,2H2,1H3
• InChIKey: ZXVNGHYNJSETTI-UHFFFAOYSA-N
• XLogP: 23.68
• TPSA: 260.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1774.52
LogP ≤ 5	23.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate?

The IUPAC name of 5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate (CID 162249875) is 5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate.

What is the SMILES notation for 5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate?

The canonical SMILES for 5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate is CCCn1cc(C#N)c2cc(Br)ccc21.CCn1c(-c2ccc(OC)cc2)c([N+](=O)[O-])c2ccc(OC)cc21.CCn1cc(C#N)c2cc(Br)ccc21.COC(=O)c1ccc2c(-c3nc(-c4ccncc4)cs3)cn(-c3ccc(OC)cc3)c2c1.COc1ccc(-n2cc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)c3ccc(C(N)=O)cc32)cc1.

What is the InChIKey of 5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate?

The InChIKey is ZXVNGHYNJSETTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N3O2S.C25H19N3O3S.C18H18N2O4.C12H11BrN2.C11H9BrN2/c1-32-17-6-4-16(5-7-17)30-12-19(18-8-2-15(24(28)31)11-23(18)30)25-29-22(13-33-25)14-3-9-20(26)21(27)10-14;1-30-19-6-4-18(5-7-19)28-14-21(20-8-3-17(13-23(20)28)25(29)31-2)24-27-22(15-32-24)16-9-11-26-12-10-16;1-4-19-16-11-14(24-3)9-10-15(16)18(20(21)22)17(19)12-5-7-13(23-2)8-6-12;1-2-5-15-8-9(7-14)11-6-10(13)3-4-12(11)15;1-2-14-7-8(6-13)10-5-9(12)3-4-11(10)14/h2-13H,1H3,(H2,28,31);3-15H,1-2H3;5-11H,4H2,1-3H3;3-4,6,8H,2,5H2,1H3;3-5,7H,2H2,1H3.

What are the key properties of 5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate?

5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate has a molecular weight of 1774.52 g/mol, XLogP of 23.68, 18 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-ethylindole-3-carbonitrile;5-bromo-1-propylindole-3-carbonitrile;3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(4-methoxyphenyl)-3-nitroindole;methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate is sourced from PubChem (CID 162249875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).