4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]benzamide;5-bromo-4-chloropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide

C50H44BBrCl2N10O4 — CID 159509303

About 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]benzamide;5-bromo-4-chloropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide

4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]benzamide;5-bromo-4-chloropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide (PubChem CID 159509303) has the molecular formula C50H44BBrCl2N10O4 and a molecular weight of 1010.59 g/mol. Its IUPAC name is 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]benzamide;5-bromo-4-chloropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]benzamide;5-bromo-4-chloropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide
• PubChem CID: 159509303
• Molecular Formula: C50H44BBrCl2N10O4
• Molecular Weight: 1010.59 g/mol
• Exact Mass: 1008.22
• IUPAC Name: 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]benzamide;5-bromo-4-chloropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide
• SMILES: Nc1cncc(Br)c1Cl.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(-c3ccc(C(N)=O)cc3)c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(-c3ccc(C(N)=O)cc3)c2cc1C
• InChI: InChI=1S/C23H24BN3O3.C22H16ClN5O.C5H4BrClN2/c1-14-11-20-17(12-19(14)26-6)18(24-29-22(2,3)23(4,5)30-24)13-27(20)16-9-7-15(8-10-16)21(25)28;1-12-7-20-15(8-19(12)26-2)17(16-9-27-10-18(24)21(16)23)11-28(20)14-5-3-13(4-6-14)22(25)29;6-3-1-9-2-4(8)5(3)7/h7-13H,1-5H3,(H2,25,28);3-11H,24H2,1H3,(H2,25,29);1-2H,8H2
• InChIKey: MAJXCUBGUBAYKF-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 201.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.59
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]benzamide;5-bromo-4-chloropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide?

The IUPAC name of 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]benzamide;5-bromo-4-chloropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide (CID 159509303) is 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]benzamide;5-bromo-4-chloropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide.

What is the SMILES notation for 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]benzamide;5-bromo-4-chloropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide?

The canonical SMILES for 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]benzamide;5-bromo-4-chloropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide is Nc1cncc(Br)c1Cl.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(-c3ccc(C(N)=O)cc3)c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(-c3ccc(C(N)=O)cc3)c2cc1C.

What is the InChIKey of 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]benzamide;5-bromo-4-chloropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide?

The InChIKey is MAJXCUBGUBAYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BN3O3.C22H16ClN5O.C5H4BrClN2/c1-14-11-20-17(12-19(14)26-6)18(24-29-22(2,3)23(4,5)30-24)13-27(20)16-9-7-15(8-10-16)21(25)28;1-12-7-20-15(8-19(12)26-2)17(16-9-27-10-18(24)21(16)23)11-28(20)14-5-3-13(4-6-14)22(25)29;6-3-1-9-2-4(8)5(3)7/h7-13H,1-5H3,(H2,25,28);3-11H,24H2,1H3,(H2,25,29);1-2H,8H2.

What are the key properties of 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]benzamide;5-bromo-4-chloropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide?

4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]benzamide;5-bromo-4-chloropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide has a molecular weight of 1010.59 g/mol, XLogP of 10.85, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]benzamide;5-bromo-4-chloropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide is sourced from PubChem (CID 159509303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).