9H-fluoren-9-ylmethyl N-[2-[[5-[(1-carbamoyl-5-fluoro-2-oxoindol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate

C36H34FN5O5 — CID 123308366

About 9H-fluoren-9-ylmethyl N-[2-[[5-[(1-carbamoyl-5-fluoro-2-oxoindol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate

9H-fluoren-9-ylmethyl N-[2-[[5-[(1-carbamoyl-5-fluoro-2-oxoindol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate (PubChem CID 123308366) has the molecular formula C36H34FN5O5 and a molecular weight of 635.70 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[[5-[(1-carbamoyl-5-fluoro-2-oxoindol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2-[[5-[(1-carbamoyl-5-fluoro-2-oxoindol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate
• PubChem CID: 123308366
• Molecular Formula: C36H34FN5O5
• Molecular Weight: 635.70 g/mol
• Exact Mass: 635.25
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2-[[5-[(1-carbamoyl-5-fluoro-2-oxoindol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate
• SMILES: CCN(CCNC(=O)c1c(C)[nH]c(C=C2C(=O)N(C(N)=O)c3ccc(F)cc32)c1C)C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C36H34FN5O5/c1-4-41(36(46)47-19-29-25-11-7-5-9-23(25)24-10-6-8-12-26(24)29)16-15-39-33(43)32-20(2)30(40-21(32)3)18-28-27-17-22(37)13-14-31(27)42(34(28)44)35(38)45/h5-14,17-18,29,40H,4,15-16,19H2,1-3H3,(H2,38,45)(H,39,43)
• InChIKey: KNHSGDMXBUPYSR-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 137.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.70
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[5-[(1-carbamoyl-5-fluoro-2-oxoindol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[5-[(1-carbamoyl-5-fluoro-2-oxoindol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate (CID 123308366) is 9H-fluoren-9-ylmethyl N-[2-[[5-[(1-carbamoyl-5-fluoro-2-oxoindol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[[5-[(1-carbamoyl-5-fluoro-2-oxoindol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[[5-[(1-carbamoyl-5-fluoro-2-oxoindol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate is CCN(CCNC(=O)c1c(C)[nH]c(C=C2C(=O)N(C(N)=O)c3ccc(F)cc32)c1C)C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[[5-[(1-carbamoyl-5-fluoro-2-oxoindol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate?

The InChIKey is KNHSGDMXBUPYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O5/c1-4-41(36(46)47-19-29-25-11-7-5-9-23(25)24-10-6-8-12-26(24)29)16-15-39-33(43)32-20(2)30(40-21(32)3)18-28-27-17-22(37)13-14-31(27)42(34(28)44)35(38)45/h5-14,17-18,29,40H,4,15-16,19H2,1-3H3,(H2,38,45)(H,39,43).

What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[[5-[(1-carbamoyl-5-fluoro-2-oxoindol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate?

9H-fluoren-9-ylmethyl N-[2-[[5-[(1-carbamoyl-5-fluoro-2-oxoindol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate has a molecular weight of 635.70 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2-[[5-[(1-carbamoyl-5-fluoro-2-oxoindol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 123308366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).