4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-1,3,5-triazin-2-amine

C26H30ClFN8O3 — CID 175505568

About 4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-1,3,5-triazin-2-amine

4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-1,3,5-triazin-2-amine (PubChem CID 175505568) has the molecular formula C26H30ClFN8O3 and a molecular weight of 557.03 g/mol. Its IUPAC name is 4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-1,3,5-triazin-2-amine
• PubChem CID: 175505568
• Molecular Formula: C26H30ClFN8O3
• Molecular Weight: 557.03 g/mol
• Exact Mass: 556.21
• IUPAC Name: 4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-1,3,5-triazin-2-amine
• SMILES: COc1cc(N2CCC(N(C)C)C2)c([N+](=O)[O-])cc1Nc1ncnc(N2CC(C)(C)c3cc(F)c(Cl)cc32)n1
• InChI: InChI=1S/C26H30ClFN8O3/c1-26(2)13-35(20-9-17(27)18(28)8-16(20)26)25-30-14-29-24(32-25)31-19-10-22(36(37)38)21(11-23(19)39-5)34-7-6-15(12-34)33(3)4/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,29,30,31,32)
• InChIKey: HTQKHKNSEJHEMB-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 112.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.03
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-1,3,5-triazin-2-amine?

The IUPAC name of 4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-1,3,5-triazin-2-amine (CID 175505568) is 4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-1,3,5-triazin-2-amine?

The canonical SMILES for 4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-1,3,5-triazin-2-amine is COc1cc(N2CCC(N(C)C)C2)c([N+](=O)[O-])cc1Nc1ncnc(N2CC(C)(C)c3cc(F)c(Cl)cc32)n1.

What is the InChIKey of 4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-1,3,5-triazin-2-amine?

The InChIKey is HTQKHKNSEJHEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN8O3/c1-26(2)13-35(20-9-17(27)18(28)8-16(20)26)25-30-14-29-24(32-25)31-19-10-22(36(37)38)21(11-23(19)39-5)34-7-6-15(12-34)33(3)4/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,29,30,31,32).

What are the key properties of 4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-1,3,5-triazin-2-amine?

4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-1,3,5-triazin-2-amine has a molecular weight of 557.03 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 175505568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).