[4-(2-aminoethylcarbamoyl)-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

C38H39FN6O5 — CID 67985905

About [4-(2-aminoethylcarbamoyl)-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-aminoethylcarbamoyl)-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 67985905) has the molecular formula C38H39FN6O5 and a molecular weight of 678.77 g/mol. Its IUPAC name is [4-(2-aminoethylcarbamoyl)-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-aminoethylcarbamoyl)-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: 67985905
• Molecular Formula: C38H39FN6O5
• Molecular Weight: 678.77 g/mol
• Exact Mass: 678.30
• IUPAC Name: [4-(2-aminoethylcarbamoyl)-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)NCCN)cccc21
• InChI: InChI=1S/C38H39FN6O5/c1-4-45(38(49)50-20-30-24-8-5-6-9-25(24)34-26(30)10-7-11-27(34)35(46)41-15-14-40)17-16-42-37(48)33-21(2)32(43-22(33)3)19-29-28-18-23(39)12-13-31(28)44-36(29)47/h5-13,18-19,30,43H,4,14-17,20,40H2,1-3H3,(H,41,46)(H,42,48)(H,44,47)
• InChIKey: WCROZFDXTMMUBQ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 158.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.77
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethylcarbamoyl)-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-aminoethylcarbamoyl)-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 67985905) is [4-(2-aminoethylcarbamoyl)-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-aminoethylcarbamoyl)-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-aminoethylcarbamoyl)-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)NCCN)cccc21.

What is the InChIKey of [4-(2-aminoethylcarbamoyl)-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 WCROZFDXTMMUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN6O5/c1-4-45(38(49)50-20-30-24-8-5-6-9-25(24)34-26(30)10-7-11-27(34)35(46)41-15-14-40)17-16-42-37(48)33-21(2)32(43-22(33)3)19-29-28-18-23(39)12-13-31(28)44-36(29)47/h5-13,18-19,30,43H,4,14-17,20,40H2,1-3H3,(H,41,46)(H,42,48)(H,44,47).

What are the key properties of [4-(2-aminoethylcarbamoyl)-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-aminoethylcarbamoyl)-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 678.77 g/mol, XLogP of 4.95, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-aminoethylcarbamoyl)-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 67985905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).