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

C43H47FN6O7 — CID 123862484

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

[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate (PubChem CID 123862484) has the molecular formula C43H47FN6O7 and a molecular weight of 778.88 g/mol. Its IUPAC name is [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate
• PubChem CID: 123862484
• Molecular Formula: C43H47FN6O7
• Molecular Weight: 778.88 g/mol
• Exact Mass: 778.35
• IUPAC Name: [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(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=C2C(=O)Nc3ccc(F)cc32)c1C)C(=O)OCC1c2ccccc2-c2c(C(=O)NCCNC(=O)OC(C)(C)C)cccc21
• InChI: InChI=1S/C43H47FN6O7/c1-7-50(20-19-46-40(53)36-24(2)35(48-25(36)3)22-32-31-21-26(44)15-16-34(31)49-39(32)52)42(55)56-23-33-27-11-8-9-12-28(27)37-29(33)13-10-14-30(37)38(51)45-17-18-47-41(54)57-43(4,5)6/h8-16,21-22,33,48H,7,17-20,23H2,1-6H3,(H,45,51)(H,46,53)(H,47,54)(H,49,52)
• InChIKey: CBLROVZXOBQXQJ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 170.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.88
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate (CID 123862484) is [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(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 [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate?

The canonical SMILES for [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(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=C2C(=O)Nc3ccc(F)cc32)c1C)C(=O)OCC1c2ccccc2-c2c(C(=O)NCCNC(=O)OC(C)(C)C)cccc21.

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

The InChIKey is CBLROVZXOBQXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47FN6O7/c1-7-50(20-19-46-40(53)36-24(2)35(48-25(36)3)22-32-31-21-26(44)15-16-34(31)49-39(32)52)42(55)56-23-33-27-11-8-9-12-28(27)37-29(33)13-10-14-30(37)38(51)45-17-18-47-41(54)57-43(4,5)6/h8-16,21-22,33,48H,7,17-20,23H2,1-6H3,(H,45,51)(H,46,53)(H,47,54)(H,49,52).

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

[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate has a molecular weight of 778.88 g/mol, XLogP of 6.52, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl N-ethyl-N-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 123862484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).