propyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carbonyl]carbamate

C25H31FN4O4 — CID 175782140

About propyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carbonyl]carbamate

propyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carbonyl]carbamate (PubChem CID 175782140) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is propyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: propyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carbonyl]carbamate
• PubChem CID: 175782140
• Molecular Formula: C25H31FN4O4
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.23
• IUPAC Name: propyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carbonyl]carbamate
• SMILES: CCCOC(=O)N(CCN(CC)CC)C(=O)c1cc(C=C2C(=O)Nc3ccc(F)cc32)[nH]c1C
• InChI: InChI=1S/C25H31FN4O4/c1-5-12-34-25(33)30(11-10-29(6-2)7-3)24(32)19-14-18(27-16(19)4)15-21-20-13-17(26)8-9-22(20)28-23(21)31/h8-9,13-15,27H,5-7,10-12H2,1-4H3,(H,28,31)
• InChIKey: CRGSMJLZGQWGEX-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carbonyl]carbamate?

The IUPAC name of propyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carbonyl]carbamate (CID 175782140) is propyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carbonyl]carbamate.

What is the SMILES notation for propyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carbonyl]carbamate?

The canonical SMILES for propyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carbonyl]carbamate is CCCOC(=O)N(CCN(CC)CC)C(=O)c1cc(C=C2C(=O)Nc3ccc(F)cc32)[nH]c1C.

What is the InChIKey of propyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carbonyl]carbamate?

The InChIKey is CRGSMJLZGQWGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-5-12-34-25(33)30(11-10-29(6-2)7-3)24(32)19-14-18(27-16(19)4)15-21-20-13-17(26)8-9-22(20)28-23(21)31/h8-9,13-15,27H,5-7,10-12H2,1-4H3,(H,28,31).

What are the key properties of propyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carbonyl]carbamate?

propyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carbonyl]carbamate has a molecular weight of 470.55 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-1H-pyrrole-3-carbonyl]carbamate is sourced from PubChem (CID 175782140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).