[5-[4-(3-methoxypropoxy)butanoyl]-2-[3-[2-(3-methoxypropoxy)ethylamino]-3-oxopropyl]-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 hydrogen

C52H66FN5O10 — CID 160810391

About [5-[4-(3-methoxypropoxy)butanoyl]-2-[3-[2-(3-methoxypropoxy)ethylamino]-3-oxopropyl]-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 hydrogen

[5-[4-(3-methoxypropoxy)butanoyl]-2-[3-[2-(3-methoxypropoxy)ethylamino]-3-oxopropyl]-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 hydrogen (PubChem CID 160810391) has the molecular formula C52H66FN5O10 and a molecular weight of 940.12 g/mol. Its IUPAC name is [5-[4-(3-methoxypropoxy)butanoyl]-2-[3-[2-(3-methoxypropoxy)ethylamino]-3-oxopropyl]-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 hydrogen.

Molecular Properties

• Compound Name: [5-[4-(3-methoxypropoxy)butanoyl]-2-[3-[2-(3-methoxypropoxy)ethylamino]-3-oxopropyl]-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 hydrogen
• PubChem CID: 160810391
• Molecular Formula: C52H66FN5O10
• Molecular Weight: 940.12 g/mol
• Exact Mass: 939.48
• IUPAC Name: [5-[4-(3-methoxypropoxy)butanoyl]-2-[3-[2-(3-methoxypropoxy)ethylamino]-3-oxopropyl]-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 hydrogen
• SMILES: CCN(CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(=O)OCC1c2cc(CCC(=O)NCCOCCCOC)ccc2-c2c(C(=O)CCCOCCCOC)cccc21.[H][H]
• InChI: InChI=1S/C52H64FN5O10.H2/c1-6-58(22-20-55-51(62)48-33(2)45(56-34(48)3)31-42-41-30-36(53)16-18-44(41)57-50(42)61)52(63)68-32-43-37-11-7-12-39(46(59)13-8-25-66-26-9-23-64-4)49(37)38-17-14-35(29-40(38)43)15-19-47(60)54-21-28-67-27-10-24-65-5;/h7,11-12,14,16-18,29-31,43,56H,6,8-10,13,15,19-28,32H2,1-5H3,(H,54,60)(H,55,62)(H,57,61);1H/b42-31-
• InChIKey: SEFYTWMNEAZQFS-LMNAGJMVSA-N
• XLogP: 7.63
• TPSA: 186.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.12
LogP ≤ 5	7.63
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 [5-[4-(3-methoxypropoxy)butanoyl]-2-[3-[2-(3-methoxypropoxy)ethylamino]-3-oxopropyl]-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 hydrogen?

The IUPAC name of [5-[4-(3-methoxypropoxy)butanoyl]-2-[3-[2-(3-methoxypropoxy)ethylamino]-3-oxopropyl]-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 hydrogen (CID 160810391) is [5-[4-(3-methoxypropoxy)butanoyl]-2-[3-[2-(3-methoxypropoxy)ethylamino]-3-oxopropyl]-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 hydrogen.

What is the SMILES notation for [5-[4-(3-methoxypropoxy)butanoyl]-2-[3-[2-(3-methoxypropoxy)ethylamino]-3-oxopropyl]-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 hydrogen?

The canonical SMILES for [5-[4-(3-methoxypropoxy)butanoyl]-2-[3-[2-(3-methoxypropoxy)ethylamino]-3-oxopropyl]-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 hydrogen is CCN(CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(=O)OCC1c2cc(CCC(=O)NCCOCCCOC)ccc2-c2c(C(=O)CCCOCCCOC)cccc21.[H][H].

What is the InChIKey of [5-[4-(3-methoxypropoxy)butanoyl]-2-[3-[2-(3-methoxypropoxy)ethylamino]-3-oxopropyl]-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 hydrogen?

The InChIKey is SEFYTWMNEAZQFS-LMNAGJMVSA-N. The full InChI is InChI=1S/C52H64FN5O10.H2/c1-6-58(22-20-55-51(62)48-33(2)45(56-34(48)3)31-42-41-30-36(53)16-18-44(41)57-50(42)61)52(63)68-32-43-37-11-7-12-39(46(59)13-8-25-66-26-9-23-64-4)49(37)38-17-14-35(29-40(38)43)15-19-47(60)54-21-28-67-27-10-24-65-5;/h7,11-12,14,16-18,29-31,43,56H,6,8-10,13,15,19-28,32H2,1-5H3,(H,54,60)(H,55,62)(H,57,61);1H/b42-31-;.

What are the key properties of [5-[4-(3-methoxypropoxy)butanoyl]-2-[3-[2-(3-methoxypropoxy)ethylamino]-3-oxopropyl]-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 hydrogen?

[5-[4-(3-methoxypropoxy)butanoyl]-2-[3-[2-(3-methoxypropoxy)ethylamino]-3-oxopropyl]-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 hydrogen has a molecular weight of 940.12 g/mol, XLogP of 7.63, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-(3-methoxypropoxy)butanoyl]-2-[3-[2-(3-methoxypropoxy)ethylamino]-3-oxopropyl]-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 hydrogen is sourced from PubChem (CID 160810391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).