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

C74H65BrCl2N10O8S2 — CID 159172391

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

2-bromo-5-methylsulfonylpyridine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine (PubChem CID 159172391) has the molecular formula C74H65BrCl2N10O8S2 and a molecular weight of 1437.34 g/mol. Its IUPAC name is 2-bromo-5-methylsulfonylpyridine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine.

Molecular Properties

• Compound Name: 2-bromo-5-methylsulfonylpyridine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine
• PubChem CID: 159172391
• Molecular Formula: C74H65BrCl2N10O8S2
• Molecular Weight: 1437.34 g/mol
• Exact Mass: 1434.30
• IUPAC Name: 2-bromo-5-methylsulfonylpyridine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine
• SMILES: CS(=O)(=O)c1ccc(Br)nc1.[C-]#[N+]c1cc2c(-c3cncc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3Cl)cn(-c3ccc(S(C)(=O)=O)cn3)c2cc1C
• InChI: InChI=1S/C37H32ClN5O4S.C31H27ClN4O2.C6H6BrNO2S/c1-24-16-34-30(17-33(24)39-2)32(23-43(34)36-15-14-29(18-41-36)48(5,44)45)31-19-40-20-35(37(31)38)42(21-25-6-10-27(46-3)11-7-25)22-26-8-12-28(47-4)13-9-26;1-20-13-29-25(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;1-11(9,10)5-2-3-6(7)8-4-5/h6-20,23H,21-22H2,1,3-5H3;5-17,35H,18-19H2,1,3-4H3;2-4H,1H3
• InChIKey: KLVVZHHXOZVTAS-UHFFFAOYSA-N
• XLogP: 17.44
• TPSA: 192.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.34
LogP ≤ 5	17.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methylsulfonylpyridine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine?

The IUPAC name of 2-bromo-5-methylsulfonylpyridine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine (CID 159172391) is 2-bromo-5-methylsulfonylpyridine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine.

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

The canonical SMILES for 2-bromo-5-methylsulfonylpyridine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine is CS(=O)(=O)c1ccc(Br)nc1.[C-]#[N+]c1cc2c(-c3cncc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3Cl)cn(-c3ccc(S(C)(=O)=O)cn3)c2cc1C.

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

The InChIKey is KLVVZHHXOZVTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClN5O4S.C31H27ClN4O2.C6H6BrNO2S/c1-24-16-34-30(17-33(24)39-2)32(23-43(34)36-15-14-29(18-41-36)48(5,44)45)31-19-40-20-35(37(31)38)42(21-25-6-10-27(46-3)11-7-25)22-26-8-12-28(47-4)13-9-26;1-20-13-29-25(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;1-11(9,10)5-2-3-6(7)8-4-5/h6-20,23H,21-22H2,1,3-5H3;5-17,35H,18-19H2,1,3-4H3;2-4H,1H3.

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

2-bromo-5-methylsulfonylpyridine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine has a molecular weight of 1437.34 g/mol, XLogP of 17.44, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-methylsulfonylpyridine;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine is sourced from PubChem (CID 159172391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).