methyl (3S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]pyrrolidine-1-carboxylate

About methyl (3S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]pyrrolidine-1-carboxylate

methyl (3S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 58432560) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is methyl (3S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name	methyl (3S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID	58432560
Molecular Formula	C22H23FN4O4
Molecular Weight	426.45 g/mol
Exact Mass	426.17
IUPAC Name	methyl (3S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]pyrrolidine-1-carboxylate
SMILES	COC(=O)N1CC[C@H](NC(=O)c2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c2C)C1
InChI	InChI=1S/C22H23FN4O4/c1-11-18(9-16-15-8-13(23)4-5-17(15)26-20(16)28)24-12(2)19(11)21(29)25-14-6-7-27(10-14)22(30)31-3/h4-5,8-9,14,24H,6-7,10H2,1-3H3,(H,25,29)(H,26,28)/b16-9-/t14-/m0/s1
InChIKey	AYNMAUAHPKKOPM-CIKBWMHTSA-N
XLogP	2.83
TPSA	103.53 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.45
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of methyl (3S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]pyrrolidine-1-carboxylate (CID 58432560) is methyl (3S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for methyl (3S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for methyl (3S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]pyrrolidine-1-carboxylate is COC(=O)N1CC[C@H](NC(=O)c2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c2C)C1.

What is the InChIKey of methyl (3S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is AYNMAUAHPKKOPM-CIKBWMHTSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-11-18(9-16-15-8-13(23)4-5-17(15)26-20(16)28)24-12(2)19(11)21(29)25-14-6-7-27(10-14)22(30)31-3/h4-5,8-9,14,24H,6-7,10H2,1-3H3,(H,25,29)(H,26,28)/b16-9-/t14-/m0/s1.

What are the key properties of methyl (3S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]pyrrolidine-1-carboxylate?

methyl (3S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 2.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58432560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).