1-[5-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-(1,1-difluoropropyl)-2-methyl-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea

C24H27BrF3N5O2 — CID 143515312

About 1-[5-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-(1,1-difluoropropyl)-2-methyl-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea

1-[5-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-(1,1-difluoropropyl)-2-methyl-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 143515312) has the molecular formula C24H27BrF3N5O2 and a molecular weight of 554.41 g/mol. Its IUPAC name is 1-[5-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-(1,1-difluoropropyl)-2-methyl-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[5-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-(1,1-difluoropropyl)-2-methyl-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea
• PubChem CID: 143515312
• Molecular Formula: C24H27BrF3N5O2
• Molecular Weight: 554.41 g/mol
• Exact Mass: 553.13
• IUPAC Name: 1-[5-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-(1,1-difluoropropyl)-2-methyl-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea
• SMILES: CCC(F)(F)c1c(/C=C2\C(=O)Nc3c(Br)cc(F)cc32)[nH]c(C)c1NC(=O)NCCN1CCCC1
• InChI: InChI=1S/C24H27BrF3N5O2/c1-3-24(27,28)19-18(12-16-15-10-14(26)11-17(25)21(15)31-22(16)34)30-13(2)20(19)32-23(35)29-6-9-33-7-4-5-8-33/h10-12,30H,3-9H2,1-2H3,(H,31,34)(H2,29,32,35)/b16-12-
• InChIKey: GPQFTJPRGKEECE-VBKFSLOCSA-N
• XLogP: 5.44
• TPSA: 89.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.41
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-(1,1-difluoropropyl)-2-methyl-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea?

The IUPAC name of 1-[5-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-(1,1-difluoropropyl)-2-methyl-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea (CID 143515312) is 1-[5-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-(1,1-difluoropropyl)-2-methyl-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea.

What is the SMILES notation for 1-[5-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-(1,1-difluoropropyl)-2-methyl-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea?

The canonical SMILES for 1-[5-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-(1,1-difluoropropyl)-2-methyl-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea is CCC(F)(F)c1c(/C=C2\C(=O)Nc3c(Br)cc(F)cc32)[nH]c(C)c1NC(=O)NCCN1CCCC1.

What is the InChIKey of 1-[5-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-(1,1-difluoropropyl)-2-methyl-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea?

The InChIKey is GPQFTJPRGKEECE-VBKFSLOCSA-N. The full InChI is InChI=1S/C24H27BrF3N5O2/c1-3-24(27,28)19-18(12-16-15-10-14(26)11-17(25)21(15)31-22(16)34)30-13(2)20(19)32-23(35)29-6-9-33-7-4-5-8-33/h10-12,30H,3-9H2,1-2H3,(H,31,34)(H2,29,32,35)/b16-12-.

What are the key properties of 1-[5-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-(1,1-difluoropropyl)-2-methyl-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea?

1-[5-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-(1,1-difluoropropyl)-2-methyl-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 554.41 g/mol, XLogP of 5.44, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(Z)-(7-bromo-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-(1,1-difluoropropyl)-2-methyl-1H-pyrrol-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 143515312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).