ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;1-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]-3-methylurea;methyl N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]carbamate

C76H82BrN15O8 — CID 167536619

About ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;1-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]-3-methylurea;methyl N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]carbamate

ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;1-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]-3-methylurea;methyl N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]carbamate (PubChem CID 167536619) has the molecular formula C76H82BrN15O8 and a molecular weight of 1413.49 g/mol. Its IUPAC name is ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;1-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]-3-methylurea;methyl N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]carbamate.

Molecular Properties

• Compound Name: ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;1-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]-3-methylurea;methyl N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]carbamate
• PubChem CID: 167536619
• Molecular Formula: C76H82BrN15O8
• Molecular Weight: 1413.49 g/mol
• Exact Mass: 1411.57
• IUPAC Name: ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;1-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]-3-methylurea;methyl N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]carbamate
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CC(=O)OCC)CC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CNC(=O)NC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CNC(=O)OC)cc32)cc1
• InChI: InChI=1S/C26H27BrN4O3.C25H28N6O2.C25H27N5O3/c1-4-34-24(33)13-18-9-11-30(12-10-18)16-23(32)25-17(2)31(21-7-5-20(28-3)6-8-21)22-14-19(27)15-29-26(22)25;1-17-23(22(32)16-30-11-5-4-6-12-30)24-21(13-18(14-28-24)15-29-25(33)27-3)31(17)20-9-7-19(26-2)8-10-20;1-17-23(22(31)16-29-11-5-4-6-12-29)24-21(13-18(14-27-24)15-28-25(32)33-3)30(17)20-9-7-19(26-2)8-10-20/h5-8,14-15,18H,4,9-13,16H2,1-2H3;7-10,13-14H,4-6,11-12,15-16H2,1,3H3,(H2,27,29,33);7-10,13-14H,4-6,11-12,15-16H2,1,3H3,(H,28,32)
• InChIKey: AQFZTRGCXKMDSR-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 233.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.49
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;1-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]-3-methylurea;methyl N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]carbamate?

The IUPAC name of ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;1-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]-3-methylurea;methyl N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]carbamate (CID 167536619) is ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;1-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]-3-methylurea;methyl N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]carbamate.

What is the SMILES notation for ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;1-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]-3-methylurea;methyl N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]carbamate?

The canonical SMILES for ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;1-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]-3-methylurea;methyl N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]carbamate is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CC(=O)OCC)CC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CNC(=O)NC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CNC(=O)OC)cc32)cc1.

What is the InChIKey of ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;1-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]-3-methylurea;methyl N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]carbamate?

The InChIKey is AQFZTRGCXKMDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O3.C25H28N6O2.C25H27N5O3/c1-4-34-24(33)13-18-9-11-30(12-10-18)16-23(32)25-17(2)31(21-7-5-20(28-3)6-8-21)22-14-19(27)15-29-26(22)25;1-17-23(22(32)16-30-11-5-4-6-12-30)24-21(13-18(14-28-24)15-29-25(33)27-3)31(17)20-9-7-19(26-2)8-10-20;1-17-23(22(31)16-29-11-5-4-6-12-29)24-21(13-18(14-27-24)15-28-25(32)33-3)30(17)20-9-7-19(26-2)8-10-20/h5-8,14-15,18H,4,9-13,16H2,1-2H3;7-10,13-14H,4-6,11-12,15-16H2,1,3H3,(H2,27,29,33);7-10,13-14H,4-6,11-12,15-16H2,1,3H3,(H,28,32).

What are the key properties of ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;1-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]-3-methylurea;methyl N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]carbamate?

ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;1-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]-3-methylurea;methyl N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]carbamate has a molecular weight of 1413.49 g/mol, XLogP of 13.89, 19 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;1-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]-3-methylurea;methyl N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]methyl]carbamate is sourced from PubChem (CID 167536619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).