(2,3,5,6-tetrafluorophenyl) 4-[2-[(1R,12S)-3,5-dimethyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-4-oxobutanoate

C34H26F4N4O5 — CID 15334256

About (2,3,5,6-tetrafluorophenyl) 4-[2-[(1R,12S)-3,5-dimethyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-4-oxobutanoate

(2,3,5,6-tetrafluorophenyl) 4-[2-[(1R,12S)-3,5-dimethyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-4-oxobutanoate (PubChem CID 15334256) has the molecular formula C34H26F4N4O5 and a molecular weight of 646.60 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 4-[2-[(1R,12S)-3,5-dimethyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 4-[2-[(1R,12S)-3,5-dimethyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-4-oxobutanoate
• PubChem CID: 15334256
• Molecular Formula: C34H26F4N4O5
• Molecular Weight: 646.60 g/mol
• Exact Mass: 646.18
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 4-[2-[(1R,12S)-3,5-dimethyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-4-oxobutanoate
• SMILES: Cc1cn(C)c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4c5c(ccc4[nH]1)N(C(=O)CCC(=O)Oc1c(F)c(F)cc(F)c1F)CC5)C3=CC2=O
• InChI: InChI=1S/C34H26F4N4O5/c1-15-13-40(2)31-24(43)11-25-34(28(15)31)12-16(34)14-42(25)33(46)22-9-18-17-7-8-41(23(17)4-3-21(18)39-22)26(44)5-6-27(45)47-32-29(37)19(35)10-20(36)30(32)38/h3-4,9-11,13,16,39H,5-8,12,14H2,1-2H3/t16-,34+/m1/s1
• InChIKey: XPNKIPPDBLIBAB-RZCFMFBHSA-N
• XLogP: 5.14
• TPSA: 104.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.60
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 4-[2-[(1R,12S)-3,5-dimethyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-4-oxobutanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 4-[2-[(1R,12S)-3,5-dimethyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-4-oxobutanoate (CID 15334256) is (2,3,5,6-tetrafluorophenyl) 4-[2-[(1R,12S)-3,5-dimethyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-4-oxobutanoate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 4-[2-[(1R,12S)-3,5-dimethyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-4-oxobutanoate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 4-[2-[(1R,12S)-3,5-dimethyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-4-oxobutanoate is Cc1cn(C)c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4c5c(ccc4[nH]1)N(C(=O)CCC(=O)Oc1c(F)c(F)cc(F)c1F)CC5)C3=CC2=O.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 4-[2-[(1R,12S)-3,5-dimethyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-4-oxobutanoate?

The InChIKey is XPNKIPPDBLIBAB-RZCFMFBHSA-N. The full InChI is InChI=1S/C34H26F4N4O5/c1-15-13-40(2)31-24(43)11-25-34(28(15)31)12-16(34)14-42(25)33(46)22-9-18-17-7-8-41(23(17)4-3-21(18)39-22)26(44)5-6-27(45)47-32-29(37)19(35)10-20(36)30(32)38/h3-4,9-11,13,16,39H,5-8,12,14H2,1-2H3/t16-,34+/m1/s1.

What are the key properties of (2,3,5,6-tetrafluorophenyl) 4-[2-[(1R,12S)-3,5-dimethyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-4-oxobutanoate?

(2,3,5,6-tetrafluorophenyl) 4-[2-[(1R,12S)-3,5-dimethyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-4-oxobutanoate has a molecular weight of 646.60 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 4-[2-[(1R,12S)-3,5-dimethyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-4-oxobutanoate is sourced from PubChem (CID 15334256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).