[2-[4-(3-methoxypropoxy)butanoyl]-7-[2-(3-methoxypropoxy)ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate

C50H60FN5O10 — CID 158502649

About [2-[4-(3-methoxypropoxy)butanoyl]-7-[2-(3-methoxypropoxy)ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate

[2-[4-(3-methoxypropoxy)butanoyl]-7-[2-(3-methoxypropoxy)ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate (PubChem CID 158502649) has the molecular formula C50H60FN5O10 and a molecular weight of 910.05 g/mol. Its IUPAC name is [2-[4-(3-methoxypropoxy)butanoyl]-7-[2-(3-methoxypropoxy)ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: [2-[4-(3-methoxypropoxy)butanoyl]-7-[2-(3-methoxypropoxy)ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate
• PubChem CID: 158502649
• Molecular Formula: C50H60FN5O10
• Molecular Weight: 910.05 g/mol
• Exact Mass: 909.43
• IUPAC Name: [2-[4-(3-methoxypropoxy)butanoyl]-7-[2-(3-methoxypropoxy)ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate
• SMILES: CCN(CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(=O)OCC1c2cc(C(=O)CCCOCCCOC)ccc2-c2ccc(C(=O)NCCOCCCOC)cc21
• InChI: InChI=1S/C50H60FN5O10/c1-6-56(19-17-52-49(60)46-31(2)44(54-32(46)3)29-41-40-28-35(51)13-16-43(40)55-48(41)59)50(61)66-30-42-38-26-33(45(57)10-7-22-64-23-8-20-62-4)11-14-36(38)37-15-12-34(27-39(37)42)47(58)53-18-25-65-24-9-21-63-5/h11-16,26-29,42,54H,6-10,17-25,30H2,1-5H3,(H,52,60)(H,53,58)(H,55,59)/b41-29-
• InChIKey: JAXKPCZZFPVQGQ-VPSBLXEASA-N
• XLogP: 7.06
• TPSA: 186.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.05
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[4-(3-methoxypropoxy)butanoyl]-7-[2-(3-methoxypropoxy)ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate?

The IUPAC name of [2-[4-(3-methoxypropoxy)butanoyl]-7-[2-(3-methoxypropoxy)ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate (CID 158502649) is [2-[4-(3-methoxypropoxy)butanoyl]-7-[2-(3-methoxypropoxy)ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate.

What is the SMILES notation for [2-[4-(3-methoxypropoxy)butanoyl]-7-[2-(3-methoxypropoxy)ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate?

The canonical SMILES for [2-[4-(3-methoxypropoxy)butanoyl]-7-[2-(3-methoxypropoxy)ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate is CCN(CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(=O)OCC1c2cc(C(=O)CCCOCCCOC)ccc2-c2ccc(C(=O)NCCOCCCOC)cc21.

What is the InChIKey of [2-[4-(3-methoxypropoxy)butanoyl]-7-[2-(3-methoxypropoxy)ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate?

The InChIKey is JAXKPCZZFPVQGQ-VPSBLXEASA-N. The full InChI is InChI=1S/C50H60FN5O10/c1-6-56(19-17-52-49(60)46-31(2)44(54-32(46)3)29-41-40-28-35(51)13-16-43(40)55-48(41)59)50(61)66-30-42-38-26-33(45(57)10-7-22-64-23-8-20-62-4)11-14-36(38)37-15-12-34(27-39(37)42)47(58)53-18-25-65-24-9-21-63-5/h11-16,26-29,42,54H,6-10,17-25,30H2,1-5H3,(H,52,60)(H,53,58)(H,55,59)/b41-29-.

What are the key properties of [2-[4-(3-methoxypropoxy)butanoyl]-7-[2-(3-methoxypropoxy)ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate?

[2-[4-(3-methoxypropoxy)butanoyl]-7-[2-(3-methoxypropoxy)ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate has a molecular weight of 910.05 g/mol, XLogP of 7.06, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(3-methoxypropoxy)butanoyl]-7-[2-(3-methoxypropoxy)ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 158502649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).