6-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoylamino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate

C41H62FN5O7 — CID 123649891

About 6-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoylamino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate

6-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoylamino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate (PubChem CID 123649891) has the molecular formula C41H62FN5O7 and a molecular weight of 755.97 g/mol. Its IUPAC name is 6-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoylamino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: 6-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoylamino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate
• PubChem CID: 123649891
• Molecular Formula: C41H62FN5O7
• Molecular Weight: 755.97 g/mol
• Exact Mass: 755.46
• IUPAC Name: 6-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoylamino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate
• SMILES: CCN(CC)CCN(C(=O)OCCCCCCNC(=O)CCOC(C)(C)CCOC(C)(C)C)C(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C
• InChI: InChI=1S/C41H62FN5O7/c1-10-46(11-2)21-22-47(38(50)36-28(3)34(44-29(36)4)27-32-31-26-30(42)16-17-33(31)45-37(32)49)39(51)52-23-15-13-12-14-20-43-35(48)18-24-54-41(8,9)19-25-53-40(5,6)7/h16-17,26-27,44H,10-15,18-25H2,1-9H3,(H,43,48)(H,45,49)
• InChIKey: KVBOZLBQBIUPMT-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 142.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.97
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 6-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoylamino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

The IUPAC name of 6-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoylamino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate (CID 123649891) is 6-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoylamino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate.

What is the SMILES notation for 6-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoylamino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

The canonical SMILES for 6-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoylamino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate is CCN(CC)CCN(C(=O)OCCCCCCNC(=O)CCOC(C)(C)CCOC(C)(C)C)C(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C.

What is the InChIKey of 6-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoylamino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

The InChIKey is KVBOZLBQBIUPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62FN5O7/c1-10-46(11-2)21-22-47(38(50)36-28(3)34(44-29(36)4)27-32-31-26-30(42)16-17-33(31)45-37(32)49)39(51)52-23-15-13-12-14-20-43-35(48)18-24-54-41(8,9)19-25-53-40(5,6)7/h16-17,26-27,44H,10-15,18-25H2,1-9H3,(H,43,48)(H,45,49).

What are the key properties of 6-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoylamino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

6-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoylamino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate has a molecular weight of 755.97 g/mol, XLogP of 7.25, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoylamino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate is sourced from PubChem (CID 123649891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).