4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-pyridin-3-ylpropan-1-amine;2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid;dimethyl 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;methylamino 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoate

C88H77Cl6N19O12 — CID 157422740

About 4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-pyridin-3-ylpropan-1-amine;2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid;dimethyl 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;methylamino 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoate

4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-pyridin-3-ylpropan-1-amine;2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid;dimethyl 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;methylamino 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoate (PubChem CID 157422740) has the molecular formula C88H77Cl6N19O12 and a molecular weight of 1805.42 g/mol. Its IUPAC name is 4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-pyridin-3-ylpropan-1-amine;2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid;dimethyl 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;methylamino 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoate.

Molecular Properties

• Compound Name: 4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-pyridin-3-ylpropan-1-amine;2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid;dimethyl 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;methylamino 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoate
• PubChem CID: 157422740
• Molecular Formula: C88H77Cl6N19O12
• Molecular Weight: 1805.42 g/mol
• Exact Mass: 1801.41
• IUPAC Name: 4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-pyridin-3-ylpropan-1-amine;2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid;dimethyl 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;methylamino 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoate
• SMILES: CNCCC(c1cccnc1)c1c[nH]c2nccc(Cl)c12.CNOC(=O)CC(c1cccnc1)c1c[nH]c2nccc(Cl)c12.COC(=O)C(C(=O)OC)C(c1cccnc1)c1c[nH]c2nccc(Cl)c12.Clc1ccnc2[nH]ccc12.O=C(O)C(C(=O)O)C(c1cccnc1)c1c[nH]c2nccc(Cl)c12.O=C(O)CC(c1cccnc1)c1c[nH]c2nccc(Cl)c12
• InChI: InChI=1S/C18H16ClN3O4.C16H15ClN4O2.C16H17ClN4.C16H12ClN3O4.C15H12ClN3O2.C7H5ClN2/c1-25-17(23)15(18(24)26-2)13(10-4-3-6-20-8-10)11-9-22-16-14(11)12(19)5-7-21-16;1-18-23-14(22)7-11(10-3-2-5-19-8-10)12-9-21-16-15(12)13(17)4-6-20-16;1-18-7-4-12(11-3-2-6-19-9-11)13-10-21-16-15(13)14(17)5-8-20-16;17-10-3-5-19-14-12(10)9(7-20-14)11(8-2-1-4-18-6-8)13(15(21)22)16(23)24;16-12-3-5-18-15-14(12)11(8-19-15)10(6-13(20)21)9-2-1-4-17-7-9;8-6-2-4-10-7-5(6)1-3-9-7/h3-9,13,15H,1-2H3,(H,21,22);2-6,8-9,11,18H,7H2,1H3,(H,20,21);2-3,5-6,8-10,12,18H,4,7H2,1H3,(H,20,21);1-7,11,13H,(H,19,20)(H,21,22)(H,23,24);1-5,7-8,10H,6H2,(H,18,19)(H,20,21);1-4H,(H,9,10)
• InChIKey: BPPFSVDINPKXQZ-UHFFFAOYSA-N
• XLogP: 16.83
• TPSA: 451.39 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1805.42
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-pyridin-3-ylpropan-1-amine;2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid;dimethyl 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;methylamino 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoate?

The IUPAC name of 4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-pyridin-3-ylpropan-1-amine;2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid;dimethyl 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;methylamino 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoate (CID 157422740) is 4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-pyridin-3-ylpropan-1-amine;2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid;dimethyl 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;methylamino 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoate.

What is the SMILES notation for 4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-pyridin-3-ylpropan-1-amine;2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid;dimethyl 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;methylamino 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoate?

The canonical SMILES for 4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-pyridin-3-ylpropan-1-amine;2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid;dimethyl 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;methylamino 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoate is CNCCC(c1cccnc1)c1c[nH]c2nccc(Cl)c12.CNOC(=O)CC(c1cccnc1)c1c[nH]c2nccc(Cl)c12.COC(=O)C(C(=O)OC)C(c1cccnc1)c1c[nH]c2nccc(Cl)c12.Clc1ccnc2[nH]ccc12.O=C(O)C(C(=O)O)C(c1cccnc1)c1c[nH]c2nccc(Cl)c12.O=C(O)CC(c1cccnc1)c1c[nH]c2nccc(Cl)c12.

What is the InChIKey of 4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-pyridin-3-ylpropan-1-amine;2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid;dimethyl 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;methylamino 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoate?

The InChIKey is BPPFSVDINPKXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4.C16H15ClN4O2.C16H17ClN4.C16H12ClN3O4.C15H12ClN3O2.C7H5ClN2/c1-25-17(23)15(18(24)26-2)13(10-4-3-6-20-8-10)11-9-22-16-14(11)12(19)5-7-21-16;1-18-23-14(22)7-11(10-3-2-5-19-8-10)12-9-21-16-15(12)13(17)4-6-20-16;1-18-7-4-12(11-3-2-6-19-9-11)13-10-21-16-15(13)14(17)5-8-20-16;17-10-3-5-19-14-12(10)9(7-20-14)11(8-2-1-4-18-6-8)13(15(21)22)16(23)24;16-12-3-5-18-15-14(12)11(8-19-15)10(6-13(20)21)9-2-1-4-17-7-9;8-6-2-4-10-7-5(6)1-3-9-7/h3-9,13,15H,1-2H3,(H,21,22);2-6,8-9,11,18H,7H2,1H3,(H,20,21);2-3,5-6,8-10,12,18H,4,7H2,1H3,(H,20,21);1-7,11,13H,(H,19,20)(H,21,22)(H,23,24);1-5,7-8,10H,6H2,(H,18,19)(H,20,21);1-4H,(H,9,10).

What are the key properties of 4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-pyridin-3-ylpropan-1-amine;2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid;dimethyl 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;methylamino 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoate?

4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-pyridin-3-ylpropan-1-amine;2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid;dimethyl 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;methylamino 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoate has a molecular weight of 1805.42 g/mol, XLogP of 16.83, 24 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1H-pyrrolo[2,3-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-pyridin-3-ylpropan-1-amine;2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioic acid;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid;dimethyl 2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyridin-3-ylmethyl]propanedioate;methylamino 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 157422740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).