5-fluoro-N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-phenylbutan-2-yl]-1H-indole-2-carboxamide

C33H29F5N4O5 — CID 166170153

About 5-fluoro-N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-phenylbutan-2-yl]-1H-indole-2-carboxamide

5-fluoro-N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-phenylbutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 166170153) has the molecular formula C33H29F5N4O5 and a molecular weight of 656.61 g/mol. Its IUPAC name is 5-fluoro-N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-phenylbutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-phenylbutan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 166170153
• Molecular Formula: C33H29F5N4O5
• Molecular Weight: 656.61 g/mol
• Exact Mass: 656.21
• IUPAC Name: 5-fluoro-N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-phenylbutan-2-yl]-1H-indole-2-carboxamide
• SMILES: O=C(N[C@@H](CCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F)c1cc2cc(F)ccc2[nH]1
• InChI: InChI=1S/C33H29F5N4O5/c34-20-7-9-23-19(12-20)14-26(40-23)33(46)41-24(8-6-17-4-2-1-3-5-17)32(45)42-25(13-18-10-11-39-31(18)44)27(43)16-47-30-28(37)21(35)15-22(36)29(30)38/h1-5,7,9,12,14-15,18,24-25,40H,6,8,10-11,13,16H2,(H,39,44)(H,41,46)(H,42,45)/t18-,24-,25-/m0/s1
• InChIKey: WGNVEFLUVCERCD-WDNCENIBSA-N
• XLogP: 4.25
• TPSA: 129.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.61
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-phenylbutan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of 5-fluoro-N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-phenylbutan-2-yl]-1H-indole-2-carboxamide (CID 166170153) is 5-fluoro-N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-phenylbutan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 5-fluoro-N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-phenylbutan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 5-fluoro-N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-phenylbutan-2-yl]-1H-indole-2-carboxamide is O=C(N[C@@H](CCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F)c1cc2cc(F)ccc2[nH]1.

What is the InChIKey of 5-fluoro-N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-phenylbutan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is WGNVEFLUVCERCD-WDNCENIBSA-N. The full InChI is InChI=1S/C33H29F5N4O5/c34-20-7-9-23-19(12-20)14-26(40-23)33(46)41-24(8-6-17-4-2-1-3-5-17)32(45)42-25(13-18-10-11-39-31(18)44)27(43)16-47-30-28(37)21(35)15-22(36)29(30)38/h1-5,7,9,12,14-15,18,24-25,40H,6,8,10-11,13,16H2,(H,39,44)(H,41,46)(H,42,45)/t18-,24-,25-/m0/s1.

What are the key properties of 5-fluoro-N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-phenylbutan-2-yl]-1H-indole-2-carboxamide?

5-fluoro-N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-phenylbutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 656.61 g/mol, XLogP of 4.25, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-phenylbutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 166170153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).