9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide

C29H39FN6O3 — CID 175924646

About 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide

9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide (PubChem CID 175924646) has the molecular formula C29H39FN6O3 and a molecular weight of 538.67 g/mol. Its IUPAC name is 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide.

Molecular Properties

• Compound Name: 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide
• PubChem CID: 175924646
• Molecular Formula: C29H39FN6O3
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.31
• IUPAC Name: 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide
• SMILES: Cc1c(NC(=O)CN2CCN(CCCCCCCCC(N)=O)CC2)c[nH]c1C=C1C(=O)Nc2ccc(F)cc21
• InChI: InChI=1S/C29H39FN6O3/c1-20-25(17-23-22-16-21(30)9-10-24(22)34-29(23)39)32-18-26(20)33-28(38)19-36-14-12-35(13-15-36)11-7-5-3-2-4-6-8-27(31)37/h9-10,16-18,32H,2-8,11-15,19H2,1H3,(H2,31,37)(H,33,38)(H,34,39)
• InChIKey: KFWNGAMGSMWNJW-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 123.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide?

The IUPAC name of 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide (CID 175924646) is 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide.

What is the SMILES notation for 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide?

The canonical SMILES for 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide is Cc1c(NC(=O)CN2CCN(CCCCCCCCC(N)=O)CC2)c[nH]c1C=C1C(=O)Nc2ccc(F)cc21.

What is the InChIKey of 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide?

The InChIKey is KFWNGAMGSMWNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN6O3/c1-20-25(17-23-22-16-21(30)9-10-24(22)34-29(23)39)32-18-26(20)33-28(38)19-36-14-12-35(13-15-36)11-7-5-3-2-4-6-8-27(31)37/h9-10,16-18,32H,2-8,11-15,19H2,1H3,(H2,31,37)(H,33,38)(H,34,39).

What are the key properties of 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide?

9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide has a molecular weight of 538.67 g/mol, XLogP of 3.73, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide is sourced from PubChem (CID 175924646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).