1-bromo-4-isocyanobenzene;4-[3-chloro-5-(4,4-dimethylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide;[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone;3-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-(4,4-dimethylpiperidin-1-yl)methanone;4,4-dimethylpiperidine;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C89H92BrCl4N17O8 — CID 164983103

About 1-bromo-4-isocyanobenzene;4-[3-chloro-5-(4,4-dimethylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide;[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone;3-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-(4,4-dimethylpiperidin-1-yl)methanone;4,4-dimethylpiperidine;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

1-bromo-4-isocyanobenzene;4-[3-chloro-5-(4,4-dimethylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide;[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone;3-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-(4,4-dimethylpiperidin-1-yl)methanone;4,4-dimethylpiperidine;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 164983103) has the molecular formula C89H92BrCl4N17O8 and a molecular weight of 1749.54 g/mol. Its IUPAC name is 1-bromo-4-isocyanobenzene;4-[3-chloro-5-(4,4-dimethylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide;[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone;3-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-(4,4-dimethylpiperidin-1-yl)methanone;4,4-dimethylpiperidine;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-bromo-4-isocyanobenzene;4-[3-chloro-5-(4,4-dimethylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide;[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone;3-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-(4,4-dimethylpiperidin-1-yl)methanone;4,4-dimethylpiperidine;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• PubChem CID: 164983103
• Molecular Formula: C89H92BrCl4N17O8
• Molecular Weight: 1749.54 g/mol
• Exact Mass: 1745.53
• IUPAC Name: 1-bromo-4-isocyanobenzene;4-[3-chloro-5-(4,4-dimethylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide;[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone;3-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-(4,4-dimethylpiperidin-1-yl)methanone;4,4-dimethylpiperidine;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• SMILES: CC1(C)CCN(C(=O)c2cnc3[nH]cc(Cl)c3c2)CC1.CC1(C)CCN(C(=O)c2cnc3c(c2)c(Cl)cn3-c2ccc(C(N)=O)cc2)CC1.CC1(C)CCNCC1.O=C(O)c1cnc2[nH]cc(Cl)c2c1.O=C(O)c1cnc2[nH]ccc2c1.[C-]#[N+]c1ccc(-n2cc(Cl)c3cc(C(=O)N4CCC(C)(C)CC4)cnc32)cc1.[C-]#[N+]c1ccc(Br)cc1
• InChI: InChI=1S/C22H23ClN4O2.C22H21ClN4O.C15H18ClN3O.C8H5ClN2O2.C8H6N2O2.C7H4BrN.C7H15N/c1-22(2)7-9-26(10-8-22)21(29)15-11-17-18(23)13-27(20(17)25-12-15)16-5-3-14(4-6-16)19(24)28;1-22(2)8-10-26(11-9-22)21(28)15-12-18-19(23)14-27(20(18)25-13-15)17-6-4-16(24-3)5-7-17;1-15(2)3-5-19(6-4-15)14(20)10-7-11-12(16)9-18-13(11)17-8-10;9-6-3-11-7-5(6)1-4(2-10-7)8(12)13;11-8(12)6-3-5-1-2-9-7(5)10-4-6;1-9-7-4-2-6(8)3-5-7;1-7(2)3-5-8-6-4-7/h3-6,11-13H,7-10H2,1-2H3,(H2,24,28);4-7,12-14H,8-11H2,1-2H3;7-9H,3-6H2,1-2H3,(H,17,18);1-3H,(H,10,11)(H,12,13);1-4H,(H,9,10)(H,11,12);2-5H;8H,3-6H2,1-2H3
• InChIKey: FTTANSUHGIZXTR-UHFFFAOYSA-N
• XLogP: 20.58
• TPSA: 321.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1749.54
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-isocyanobenzene;4-[3-chloro-5-(4,4-dimethylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide;[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone;3-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-(4,4-dimethylpiperidin-1-yl)methanone;4,4-dimethylpiperidine;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The IUPAC name of 1-bromo-4-isocyanobenzene;4-[3-chloro-5-(4,4-dimethylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide;[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone;3-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-(4,4-dimethylpiperidin-1-yl)methanone;4,4-dimethylpiperidine;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 164983103) is 1-bromo-4-isocyanobenzene;4-[3-chloro-5-(4,4-dimethylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide;[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone;3-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-(4,4-dimethylpiperidin-1-yl)methanone;4,4-dimethylpiperidine;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 1-bromo-4-isocyanobenzene;4-[3-chloro-5-(4,4-dimethylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide;[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone;3-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-(4,4-dimethylpiperidin-1-yl)methanone;4,4-dimethylpiperidine;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The canonical SMILES for 1-bromo-4-isocyanobenzene;4-[3-chloro-5-(4,4-dimethylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide;[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone;3-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-(4,4-dimethylpiperidin-1-yl)methanone;4,4-dimethylpiperidine;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is CC1(C)CCN(C(=O)c2cnc3[nH]cc(Cl)c3c2)CC1.CC1(C)CCN(C(=O)c2cnc3c(c2)c(Cl)cn3-c2ccc(C(N)=O)cc2)CC1.CC1(C)CCNCC1.O=C(O)c1cnc2[nH]cc(Cl)c2c1.O=C(O)c1cnc2[nH]ccc2c1.[C-]#[N+]c1ccc(-n2cc(Cl)c3cc(C(=O)N4CCC(C)(C)CC4)cnc32)cc1.[C-]#[N+]c1ccc(Br)cc1.

What is the InChIKey of 1-bromo-4-isocyanobenzene;4-[3-chloro-5-(4,4-dimethylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide;[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone;3-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-(4,4-dimethylpiperidin-1-yl)methanone;4,4-dimethylpiperidine;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

The InChIKey is FTTANSUHGIZXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2.C22H21ClN4O.C15H18ClN3O.C8H5ClN2O2.C8H6N2O2.C7H4BrN.C7H15N/c1-22(2)7-9-26(10-8-22)21(29)15-11-17-18(23)13-27(20(17)25-12-15)16-5-3-14(4-6-16)19(24)28;1-22(2)8-10-26(11-9-22)21(28)15-12-18-19(23)14-27(20(18)25-13-15)17-6-4-16(24-3)5-7-17;1-15(2)3-5-19(6-4-15)14(20)10-7-11-12(16)9-18-13(11)17-8-10;9-6-3-11-7-5(6)1-4(2-10-7)8(12)13;11-8(12)6-3-5-1-2-9-7(5)10-4-6;1-9-7-4-2-6(8)3-5-7;1-7(2)3-5-8-6-4-7/h3-6,11-13H,7-10H2,1-2H3,(H2,24,28);4-7,12-14H,8-11H2,1-2H3;7-9H,3-6H2,1-2H3,(H,17,18);1-3H,(H,10,11)(H,12,13);1-4H,(H,9,10)(H,11,12);2-5H;8H,3-6H2,1-2H3.

What are the key properties of 1-bromo-4-isocyanobenzene;4-[3-chloro-5-(4,4-dimethylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide;[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone;3-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-(4,4-dimethylpiperidin-1-yl)methanone;4,4-dimethylpiperidine;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?

1-bromo-4-isocyanobenzene;4-[3-chloro-5-(4,4-dimethylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide;[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone;3-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-(4,4-dimethylpiperidin-1-yl)methanone;4,4-dimethylpiperidine;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 1749.54 g/mol, XLogP of 20.58, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-isocyanobenzene;4-[3-chloro-5-(4,4-dimethylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide;[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone;3-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-(4,4-dimethylpiperidin-1-yl)methanone;4,4-dimethylpiperidine;1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 164983103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).