1-[(3R)-3-[[5-acetyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;1-[(3R)-3-aminopiperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;methyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1-methylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C92H87Cl9N18O13S2 — CID 159988403

About 1-[(3R)-3-[[5-acetyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;1-[(3R)-3-aminopiperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;methyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1-methylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

1-[(3R)-3-[[5-acetyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;1-[(3R)-3-aminopiperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;methyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1-methylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 159988403) has the molecular formula C92H87Cl9N18O13S2 and a molecular weight of 2036.03 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-acetyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;1-[(3R)-3-aminopiperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;methyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1-methylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[5-acetyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;1-[(3R)-3-aminopiperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;methyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1-methylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 159988403
• Molecular Formula: C92H87Cl9N18O13S2
• Molecular Weight: 2036.03 g/mol
• Exact Mass: 2030.33
• IUPAC Name: 1-[(3R)-3-[[5-acetyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;1-[(3R)-3-aminopiperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;methyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1-methylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: CC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.COC(=O)c1cnc2[nH]ccc2c1Cl.COC(=O)c1cnc2c(ccn2C)c1Cl.COC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1Cl.Clc1ccnc2[nH]ccc12.Cn1ccc2c(Cl)ccnc21.N[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1
• InChI: InChI=1S/C29H29Cl2N5O4S.C16H13ClN2O4S.C13H17Cl2N3O.C10H9ClN2O2.C9H7ClN2O2.C8H7ClN2.C7H5ClN2/c1-18-5-7-24(8-6-18)41(39,40)36-11-9-25-28(26(19(2)37)15-33-29(25)36)34-22-4-3-10-35(17-22)27(38)16-32-23-13-20(30)12-21(31)14-23;1-10-3-5-11(6-4-10)24(21,22)19-8-7-12-14(17)13(16(20)23-2)9-18-15(12)19;14-9-4-10(15)6-12(5-9)17-7-13(19)18-3-1-2-11(16)8-18;1-13-4-3-6-8(11)7(10(14)15-2)5-12-9(6)13;1-14-9(13)6-4-12-8-5(7(6)10)2-3-11-8;1-11-5-3-6-7(9)2-4-10-8(6)11;8-6-2-4-10-7-5(6)1-3-9-7/h5-9,11-15,22,32H,3-4,10,16-17H2,1-2H3,(H,33,34);3-9H,1-2H3;4-6,11,17H,1-3,7-8,16H2;3-5H,1-2H3;2-4H,1H3,(H,11,12);2-5H,1H3;1-4H,(H,9,10)/t22-;;11-;;;;/m1.1..../s1
• InChIKey: OGPYXTGPLXLUQQ-VFIJFFAJSA-N
• XLogP: 19.44
• TPSA: 395.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2036.03
LogP ≤ 5	19.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[5-acetyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;1-[(3R)-3-aminopiperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;methyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1-methylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of 1-[(3R)-3-[[5-acetyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;1-[(3R)-3-aminopiperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;methyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1-methylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 159988403) is 1-[(3R)-3-[[5-acetyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;1-[(3R)-3-aminopiperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;methyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1-methylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for 1-[(3R)-3-[[5-acetyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;1-[(3R)-3-aminopiperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;methyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1-methylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for 1-[(3R)-3-[[5-acetyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;1-[(3R)-3-aminopiperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;methyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1-methylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.COC(=O)c1cnc2[nH]ccc2c1Cl.COC(=O)c1cnc2c(ccn2C)c1Cl.COC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1Cl.Clc1ccnc2[nH]ccc12.Cn1ccc2c(Cl)ccnc21.N[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.

What is the InChIKey of 1-[(3R)-3-[[5-acetyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;1-[(3R)-3-aminopiperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;methyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1-methylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is OGPYXTGPLXLUQQ-VFIJFFAJSA-N. The full InChI is InChI=1S/C29H29Cl2N5O4S.C16H13ClN2O4S.C13H17Cl2N3O.C10H9ClN2O2.C9H7ClN2O2.C8H7ClN2.C7H5ClN2/c1-18-5-7-24(8-6-18)41(39,40)36-11-9-25-28(26(19(2)37)15-33-29(25)36)34-22-4-3-10-35(17-22)27(38)16-32-23-13-20(30)12-21(31)14-23;1-10-3-5-11(6-4-10)24(21,22)19-8-7-12-14(17)13(16(20)23-2)9-18-15(12)19;14-9-4-10(15)6-12(5-9)17-7-13(19)18-3-1-2-11(16)8-18;1-13-4-3-6-8(11)7(10(14)15-2)5-12-9(6)13;1-14-9(13)6-4-12-8-5(7(6)10)2-3-11-8;1-11-5-3-6-7(9)2-4-10-8(6)11;8-6-2-4-10-7-5(6)1-3-9-7/h5-9,11-15,22,32H,3-4,10,16-17H2,1-2H3,(H,33,34);3-9H,1-2H3;4-6,11,17H,1-3,7-8,16H2;3-5H,1-2H3;2-4H,1H3,(H,11,12);2-5H,1H3;1-4H,(H,9,10)/t22-;;11-;;;;/m1.1..../s1.

What are the key properties of 1-[(3R)-3-[[5-acetyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;1-[(3R)-3-aminopiperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;methyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1-methylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

1-[(3R)-3-[[5-acetyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;1-[(3R)-3-aminopiperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;methyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1-methylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 2036.03 g/mol, XLogP of 19.44, 16 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[5-acetyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;1-[(3R)-3-aminopiperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;methyl 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1-methylpyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 159988403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).