2-(2-aminoethoxy)ethyl 4-[2-(diethylamino)ethylcarbamoyl]-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethylpyrrole-1-carboxylate

C27H36FN5O5 — CID 123560891

About 2-(2-aminoethoxy)ethyl 4-[2-(diethylamino)ethylcarbamoyl]-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethylpyrrole-1-carboxylate

2-(2-aminoethoxy)ethyl 4-[2-(diethylamino)ethylcarbamoyl]-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethylpyrrole-1-carboxylate (PubChem CID 123560891) has the molecular formula C27H36FN5O5 and a molecular weight of 529.61 g/mol. Its IUPAC name is 2-(2-aminoethoxy)ethyl 4-[2-(diethylamino)ethylcarbamoyl]-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethylpyrrole-1-carboxylate.

Molecular Properties

• Compound Name: 2-(2-aminoethoxy)ethyl 4-[2-(diethylamino)ethylcarbamoyl]-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethylpyrrole-1-carboxylate
• PubChem CID: 123560891
• Molecular Formula: C27H36FN5O5
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.27
• IUPAC Name: 2-(2-aminoethoxy)ethyl 4-[2-(diethylamino)ethylcarbamoyl]-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethylpyrrole-1-carboxylate
• SMILES: CCN(CC)CCNC(=O)c1c(C)c(C=C2C(=O)Nc3ccc(F)cc32)n(C(=O)OCCOCCN)c1C
• InChI: InChI=1S/C27H36FN5O5/c1-5-32(6-2)11-10-30-26(35)24-17(3)23(33(18(24)4)27(36)38-14-13-37-12-9-29)16-21-20-15-19(28)7-8-22(20)31-25(21)34/h7-8,15-16H,5-6,9-14,29H2,1-4H3,(H,30,35)(H,31,34)
• InChIKey: SXVOXLHWEPSGPF-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)ethyl 4-[2-(diethylamino)ethylcarbamoyl]-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethylpyrrole-1-carboxylate?

The IUPAC name of 2-(2-aminoethoxy)ethyl 4-[2-(diethylamino)ethylcarbamoyl]-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethylpyrrole-1-carboxylate (CID 123560891) is 2-(2-aminoethoxy)ethyl 4-[2-(diethylamino)ethylcarbamoyl]-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethylpyrrole-1-carboxylate.

What is the SMILES notation for 2-(2-aminoethoxy)ethyl 4-[2-(diethylamino)ethylcarbamoyl]-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethylpyrrole-1-carboxylate?

The canonical SMILES for 2-(2-aminoethoxy)ethyl 4-[2-(diethylamino)ethylcarbamoyl]-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethylpyrrole-1-carboxylate is CCN(CC)CCNC(=O)c1c(C)c(C=C2C(=O)Nc3ccc(F)cc32)n(C(=O)OCCOCCN)c1C.

What is the InChIKey of 2-(2-aminoethoxy)ethyl 4-[2-(diethylamino)ethylcarbamoyl]-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethylpyrrole-1-carboxylate?

The InChIKey is SXVOXLHWEPSGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5O5/c1-5-32(6-2)11-10-30-26(35)24-17(3)23(33(18(24)4)27(36)38-14-13-37-12-9-29)16-21-20-15-19(28)7-8-22(20)31-25(21)34/h7-8,15-16H,5-6,9-14,29H2,1-4H3,(H,30,35)(H,31,34).

What are the key properties of 2-(2-aminoethoxy)ethyl 4-[2-(diethylamino)ethylcarbamoyl]-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethylpyrrole-1-carboxylate?

2-(2-aminoethoxy)ethyl 4-[2-(diethylamino)ethylcarbamoyl]-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethylpyrrole-1-carboxylate has a molecular weight of 529.61 g/mol, XLogP of 2.77, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminoethoxy)ethyl 4-[2-(diethylamino)ethylcarbamoyl]-2-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3,5-dimethylpyrrole-1-carboxylate is sourced from PubChem (CID 123560891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).