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

C74H65BrCl2N10O6 — CID 158283727

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

4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-bromo-1-methylpyridin-2-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine (PubChem CID 158283727) has the molecular formula C74H65BrCl2N10O6 and a molecular weight of 1341.21 g/mol. Its IUPAC name is 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-bromo-1-methylpyridin-2-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine.

Molecular Properties

• Compound Name: 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-bromo-1-methylpyridin-2-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine
• PubChem CID: 158283727
• Molecular Formula: C74H65BrCl2N10O6
• Molecular Weight: 1341.21 g/mol
• Exact Mass: 1338.36
• IUPAC Name: 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-bromo-1-methylpyridin-2-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine
• SMILES: Cn1ccc(Br)cc1=O.[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(-c3ccn(C)c(=O)c3)c2cc1C
• InChI: InChI=1S/C37H32ClN5O3.C31H27ClN4O2.C6H6BrNO/c1-24-16-34-30(18-33(24)39-2)32(23-43(34)27-14-15-41(3)36(44)17-27)31-19-40-20-35(37(31)38)42(21-25-6-10-28(45-4)11-7-25)22-26-8-12-29(46-5)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;1-8-3-2-5(7)4-6(8)9/h6-20,23H,21-22H2,1,3-5H3;5-17,35H,18-19H2,1,3-4H3;2-4H,1H3
• InChIKey: GKMZLJBUURTTOT-UHFFFAOYSA-N
• XLogP: 17.24
• TPSA: 142.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1341.21
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-bromo-1-methylpyridin-2-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine (CID 158283727) is 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-bromo-1-methylpyridin-2-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine.

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

The canonical SMILES for 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-bromo-1-methylpyridin-2-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine is Cn1ccc(Br)cc1=O.[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(-c3ccn(C)c(=O)c3)c2cc1C.

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

The InChIKey is GKMZLJBUURTTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClN5O3.C31H27ClN4O2.C6H6BrNO/c1-24-16-34-30(18-33(24)39-2)32(23-43(34)27-14-15-41(3)36(44)17-27)31-19-40-20-35(37(31)38)42(21-25-6-10-28(45-4)11-7-25)22-26-8-12-29(46-5)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;1-8-3-2-5(7)4-6(8)9/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 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-bromo-1-methylpyridin-2-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine?

4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-bromo-1-methylpyridin-2-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine has a molecular weight of 1341.21 g/mol, XLogP of 17.24, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-bromo-1-methylpyridin-2-one;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine is sourced from PubChem (CID 158283727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).