(4-nitrophenyl) 4-fluoro-5-[2-[2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylate

C30H25FN4O7S — CID 20746009

About (4-nitrophenyl) 4-fluoro-5-[2-[2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylate

(4-nitrophenyl) 4-fluoro-5-[2-[2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylate (PubChem CID 20746009) has the molecular formula C30H25FN4O7S and a molecular weight of 604.62 g/mol. Its IUPAC name is (4-nitrophenyl) 4-fluoro-5-[2-[2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl) 4-fluoro-5-[2-[2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylate
• PubChem CID: 20746009
• Molecular Formula: C30H25FN4O7S
• Molecular Weight: 604.62 g/mol
• Exact Mass: 604.14
• IUPAC Name: (4-nitrophenyl) 4-fluoro-5-[2-[2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylate
• SMILES: COCC1CCCN1C(=O)c1cc2nccc(Oc3ccc4c(cc(C)n4C(=O)Oc4ccc([N+](=O)[O-])cc4)c3F)c2s1
• InChI: InChI=1S/C30H25FN4O7S/c1-17-14-21-23(34(17)30(37)41-20-7-5-18(6-8-20)35(38)39)9-10-24(27(21)31)42-25-11-12-32-22-15-26(43-28(22)25)29(36)33-13-3-4-19(33)16-40-2/h5-12,14-15,19H,3-4,13,16H2,1-2H3
• InChIKey: XYUXOJJZBYFAME-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 126.03 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
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-nitrophenyl) 4-fluoro-5-[2-[2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylate?

The IUPAC name of (4-nitrophenyl) 4-fluoro-5-[2-[2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylate (CID 20746009) is (4-nitrophenyl) 4-fluoro-5-[2-[2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylate.

What is the SMILES notation for (4-nitrophenyl) 4-fluoro-5-[2-[2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylate?

The canonical SMILES for (4-nitrophenyl) 4-fluoro-5-[2-[2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylate is COCC1CCCN1C(=O)c1cc2nccc(Oc3ccc4c(cc(C)n4C(=O)Oc4ccc([N+](=O)[O-])cc4)c3F)c2s1.

What is the InChIKey of (4-nitrophenyl) 4-fluoro-5-[2-[2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylate?

The InChIKey is XYUXOJJZBYFAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O7S/c1-17-14-21-23(34(17)30(37)41-20-7-5-18(6-8-20)35(38)39)9-10-24(27(21)31)42-25-11-12-32-22-15-26(43-28(22)25)29(36)33-13-3-4-19(33)16-40-2/h5-12,14-15,19H,3-4,13,16H2,1-2H3.

What are the key properties of (4-nitrophenyl) 4-fluoro-5-[2-[2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylate?

(4-nitrophenyl) 4-fluoro-5-[2-[2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylate has a molecular weight of 604.62 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) 4-fluoro-5-[2-[2-(methoxymethyl)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-2-methylindole-1-carboxylate is sourced from PubChem (CID 20746009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).