1-[1-(4-chlorophenyl)indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[1-(4-chlorophenyl)indol-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]acetamide;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide

C91H96Cl2N14O8S — CID 167562938

About 1-[1-(4-chlorophenyl)indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[1-(4-chlorophenyl)indol-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]acetamide;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide

1-[1-(4-chlorophenyl)indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[1-(4-chlorophenyl)indol-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]acetamide;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide (PubChem CID 167562938) has the molecular formula C91H96Cl2N14O8S and a molecular weight of 1616.83 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[1-(4-chlorophenyl)indol-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]acetamide;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-[1-(4-chlorophenyl)indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[1-(4-chlorophenyl)indol-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]acetamide;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide
• PubChem CID: 167562938
• Molecular Formula: C91H96Cl2N14O8S
• Molecular Weight: 1616.83 g/mol
• Exact Mass: 1614.66
• IUPAC Name: 1-[1-(4-chlorophenyl)indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[1-(4-chlorophenyl)indol-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]acetamide;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide
• SMILES: O=C(CN1CCC(O)CC1)c1cn(-c2ccc(Cl)cc2)c2ccccc12.O=C(CN1CCCCC1)c1cn(-c2ccc(Cl)cc2)c2ccccc12.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CNC(C)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CNS(C)(=O)=O)cc32)cc1
• InChI: InChI=1S/C25H27N5O2.C24H27N5O3S.C21H21ClN2O2.C21H21ClN2O/c1-17-24(23(32)16-29-11-5-4-6-12-29)25-22(13-19(15-28-25)14-27-18(2)31)30(17)21-9-7-20(26-3)8-10-21;1-17-23(22(30)16-28-11-5-4-6-12-28)24-21(13-18(14-26-24)15-27-33(3,31)32)29(17)20-9-7-19(25-2)8-10-20;22-15-5-7-16(8-6-15)24-13-19(18-3-1-2-4-20(18)24)21(26)14-23-11-9-17(25)10-12-23;22-16-8-10-17(11-9-16)24-14-19(18-6-2-3-7-20(18)24)21(25)15-23-12-4-1-5-13-23/h7-10,13,15H,4-6,11-12,14,16H2,1-2H3,(H,27,31);7-10,13-14,27H,4-6,11-12,15-16H2,1,3H3;1-8,13,17,25H,9-12,14H2;2-3,6-11,14H,1,4-5,12-13,15H2
• InChIKey: DXCRCSCWWCAHPT-UHFFFAOYSA-N
• XLogP: 16.67
• TPSA: 230.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1616.83
LogP ≤ 5	16.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[1-(4-chlorophenyl)indol-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]acetamide;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide?

The IUPAC name of 1-[1-(4-chlorophenyl)indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[1-(4-chlorophenyl)indol-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]acetamide;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide (CID 167562938) is 1-[1-(4-chlorophenyl)indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[1-(4-chlorophenyl)indol-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]acetamide;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide.

What is the SMILES notation for 1-[1-(4-chlorophenyl)indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[1-(4-chlorophenyl)indol-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]acetamide;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide?

The canonical SMILES for 1-[1-(4-chlorophenyl)indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[1-(4-chlorophenyl)indol-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]acetamide;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide is O=C(CN1CCC(O)CC1)c1cn(-c2ccc(Cl)cc2)c2ccccc12.O=C(CN1CCCCC1)c1cn(-c2ccc(Cl)cc2)c2ccccc12.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CNC(C)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CNS(C)(=O)=O)cc32)cc1.

What is the InChIKey of 1-[1-(4-chlorophenyl)indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[1-(4-chlorophenyl)indol-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]acetamide;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide?

The InChIKey is DXCRCSCWWCAHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2.C24H27N5O3S.C21H21ClN2O2.C21H21ClN2O/c1-17-24(23(32)16-29-11-5-4-6-12-29)25-22(13-19(15-28-25)14-27-18(2)31)30(17)21-9-7-20(26-3)8-10-21;1-17-23(22(30)16-28-11-5-4-6-12-28)24-21(13-18(14-26-24)15-27-33(3,31)32)29(17)20-9-7-19(25-2)8-10-20;22-15-5-7-16(8-6-15)24-13-19(18-3-1-2-4-20(18)24)21(26)14-23-11-9-17(25)10-12-23;22-16-8-10-17(11-9-16)24-14-19(18-6-2-3-7-20(18)24)21(25)15-23-12-4-1-5-13-23/h7-10,13,15H,4-6,11-12,14,16H2,1-2H3,(H,27,31);7-10,13-14,27H,4-6,11-12,15-16H2,1,3H3;1-8,13,17,25H,9-12,14H2;2-3,6-11,14H,1,4-5,12-13,15H2.

What are the key properties of 1-[1-(4-chlorophenyl)indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[1-(4-chlorophenyl)indol-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]acetamide;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide?

1-[1-(4-chlorophenyl)indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[1-(4-chlorophenyl)indol-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]acetamide;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide has a molecular weight of 1616.83 g/mol, XLogP of 16.67, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-chlorophenyl)indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;1-[1-(4-chlorophenyl)indol-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]acetamide;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide is sourced from PubChem (CID 167562938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).