5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

C68H66BBrCl2N8O6 — CID 159258524

About 5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 159258524) has the molecular formula C68H66BBrCl2N8O6 and a molecular weight of 1252.95 g/mol. Its IUPAC name is 5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

• Compound Name: 5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• PubChem CID: 159258524
• Molecular Formula: C68H66BBrCl2N8O6
• Molecular Weight: 1252.95 g/mol
• Exact Mass: 1250.38
• IUPAC Name: 5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(Br)c2Cl)cc1.[C-]#[N+]c1cc2c(-c3cncc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)c[nH]c2cc1C
• InChI: InChI=1S/C31H27ClN4O2.C21H20BrClN2O2.C16H19BN2O2/c1-20-13-29-25(14-28(20)33-2)26(16-35-29)27-15-34-17-30(31(27)32)36(18-21-5-9-23(37-3)10-6-21)19-22-7-11-24(38-4)12-8-22;1-26-17-7-3-15(4-8-17)13-25(20-12-24-11-19(22)21(20)23)14-16-5-9-18(27-2)10-6-16;1-10-7-14-11(8-13(10)18-6)12(9-19-14)17-20-15(2,3)16(4,5)21-17/h5-17,35H,18-19H2,1,3-4H3;3-12H,13-14H2,1-2H3;7-9,19H,1-5H3
• InChIKey: KWFCDJHULGLLTE-UHFFFAOYSA-N
• XLogP: 17.01
• TPSA: 127.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1252.95
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	2
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 5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?

The IUPAC name of 5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 159258524) is 5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

What is the SMILES notation for 5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?

The canonical SMILES for 5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is COc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(Br)c2Cl)cc1.[C-]#[N+]c1cc2c(-c3cncc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)c[nH]c2cc1C.

What is the InChIKey of 5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?

The InChIKey is KWFCDJHULGLLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4O2.C21H20BrClN2O2.C16H19BN2O2/c1-20-13-29-25(14-28(20)33-2)26(16-35-29)27-15-34-17-30(31(27)32)36(18-21-5-9-23(37-3)10-6-21)19-22-7-11-24(38-4)12-8-22;1-26-17-7-3-15(4-8-17)13-25(20-12-24-11-19(22)21(20)23)14-16-5-9-18(27-2)10-6-16;1-10-7-14-11(8-13(10)18-6)12(9-19-14)17-20-15(2,3)16(4,5)21-17/h5-17,35H,18-19H2,1,3-4H3;3-12H,13-14H2,1-2H3;7-9,19H,1-5H3.

What are the key properties of 5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?

5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole has a molecular weight of 1252.95 g/mol, XLogP of 17.01, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 159258524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).