1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone;3-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylindol-6-yl]-3,3-difluoropropanamide;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)indol-3-yl]-2-piperidin-1-ylethanone

C97H98Br2ClF5N14O6 — CID 167594249

About 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone;3-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylindol-6-yl]-3,3-difluoropropanamide;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)indol-3-yl]-2-piperidin-1-ylethanone

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone;3-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylindol-6-yl]-3,3-difluoropropanamide;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)indol-3-yl]-2-piperidin-1-ylethanone (PubChem CID 167594249) has the molecular formula C97H98Br2ClF5N14O6 and a molecular weight of 1846.19 g/mol. Its IUPAC name is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone;3-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylindol-6-yl]-3,3-difluoropropanamide;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)indol-3-yl]-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone;3-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylindol-6-yl]-3,3-difluoropropanamide;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)indol-3-yl]-2-piperidin-1-ylethanone
• PubChem CID: 167594249
• Molecular Formula: C97H98Br2ClF5N14O6
• Molecular Weight: 1846.19 g/mol
• Exact Mass: 1842.58
• IUPAC Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone;3-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylindol-6-yl]-3,3-difluoropropanamide;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)indol-3-yl]-2-piperidin-1-ylethanone
• SMILES: Cc1c(C(=O)CN2CCC(O)CC2)c2ccc(C(F)(F)CC(N)=O)cc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(C(F)(F)F)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3C[C@@H](C)C[C@H](C)C3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3C[C@H](C)C[C@@H](C)C3)c3ncc(Br)cc32)cc1
• InChI: InChI=1S/C25H26ClF2N3O3.2C24H25BrN4O.C24H22F3N3O/c1-15-24(22(33)14-30-10-8-19(32)9-11-30)20-7-2-16(25(27,28)13-23(29)34)12-21(20)31(15)18-5-3-17(26)4-6-18;2*1-15-9-16(2)13-28(12-15)14-22(30)23-17(3)29(20-7-5-19(26-4)6-8-20)21-10-18(25)11-27-24(21)23;1-16-23(22(31)15-29-12-4-3-5-13-29)20-11-6-17(24(25,26)27)14-21(20)30(16)19-9-7-18(28-2)8-10-19/h2-7,12,19,32H,8-11,13-14H2,1H3,(H2,29,34);2*5-8,10-11,15-16H,9,12-14H2,1-3H3;6-11,14H,3-5,12-13,15H2,1H3/t;2*15-,16-;/m.10./s1
• InChIKey: IVMNZTLNGYMVAJ-RRROSVNPSA-N
• XLogP: 21.99
• TPSA: 203.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1846.19
LogP ≤ 5	21.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone;3-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylindol-6-yl]-3,3-difluoropropanamide;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)indol-3-yl]-2-piperidin-1-ylethanone?

The IUPAC name of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone;3-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylindol-6-yl]-3,3-difluoropropanamide;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)indol-3-yl]-2-piperidin-1-ylethanone (CID 167594249) is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone;3-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylindol-6-yl]-3,3-difluoropropanamide;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)indol-3-yl]-2-piperidin-1-ylethanone.

What is the SMILES notation for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone;3-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylindol-6-yl]-3,3-difluoropropanamide;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)indol-3-yl]-2-piperidin-1-ylethanone?

The canonical SMILES for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone;3-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylindol-6-yl]-3,3-difluoropropanamide;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)indol-3-yl]-2-piperidin-1-ylethanone is Cc1c(C(=O)CN2CCC(O)CC2)c2ccc(C(F)(F)CC(N)=O)cc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(C(F)(F)F)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3C[C@@H](C)C[C@H](C)C3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3C[C@H](C)C[C@@H](C)C3)c3ncc(Br)cc32)cc1.

What is the InChIKey of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone;3-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylindol-6-yl]-3,3-difluoropropanamide;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)indol-3-yl]-2-piperidin-1-ylethanone?

The InChIKey is IVMNZTLNGYMVAJ-RRROSVNPSA-N. The full InChI is InChI=1S/C25H26ClF2N3O3.2C24H25BrN4O.C24H22F3N3O/c1-15-24(22(33)14-30-10-8-19(32)9-11-30)20-7-2-16(25(27,28)13-23(29)34)12-21(20)31(15)18-5-3-17(26)4-6-18;2*1-15-9-16(2)13-28(12-15)14-22(30)23-17(3)29(20-7-5-19(26-4)6-8-20)21-10-18(25)11-27-24(21)23;1-16-23(22(31)15-29-12-4-3-5-13-29)20-11-6-17(24(25,26)27)14-21(20)30(16)19-9-7-18(28-2)8-10-19/h2-7,12,19,32H,8-11,13-14H2,1H3,(H2,29,34);2*5-8,10-11,15-16H,9,12-14H2,1-3H3;6-11,14H,3-5,12-13,15H2,1H3/t;2*15-,16-;/m.10./s1.

What are the key properties of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone;3-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylindol-6-yl]-3,3-difluoropropanamide;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)indol-3-yl]-2-piperidin-1-ylethanone?

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone;3-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylindol-6-yl]-3,3-difluoropropanamide;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)indol-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 1846.19 g/mol, XLogP of 21.99, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone;3-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylindol-6-yl]-3,3-difluoropropanamide;1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)indol-3-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 167594249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).