1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea

C120H114F7N23O18 — CID 160931112

About 1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea

1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea (PubChem CID 160931112) has the molecular formula C120H114F7N23O18 and a molecular weight of 2299.36 g/mol. Its IUPAC name is 1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea
• PubChem CID: 160931112
• Molecular Formula: C120H114F7N23O18
• Molecular Weight: 2299.36 g/mol
• Exact Mass: 2297.86
• IUPAC Name: 1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea
• SMILES: CCOC(=O)CCCNC(=O)Nc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)NC3CCN(C(=O)C(F)(F)F)CC3)cccc12.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)NC4CCN(C(=O)C(F)(F)F)CC4)cccc23)CC1)c1ccccc1.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccc([N+]#[C-])cc4)cccc23)CC1)c1ccccc1
• InChI: InChI=1S/C31H29F3N6O4.C31H24N6O3.C30H31F3N6O5.C28H30FN5O6/c1-35-25(19-6-3-2-4-7-19)20-10-14-39(15-11-20)28(42)27(41)23-18-36-26-22(23)8-5-9-24(26)38-30(44)37-21-12-16-40(17-13-21)29(43)31(32,33)34;1-32-22-11-13-23(14-12-22)35-31(40)36-26-10-6-9-24-25(19-34-28(24)26)29(38)30(39)37-17-15-21(16-18-37)27(33-2)20-7-4-3-5-8-20;1-18-17-38(26(41)19-6-3-2-4-7-19)14-15-39(18)27(42)25(40)22-16-34-24-21(22)8-5-9-23(24)36-29(44)35-20-10-12-37(13-11-20)28(43)30(31,32)33;1-2-40-22(35)9-6-12-30-28(39)32-21-11-10-20(29)23-19(17-31-24(21)23)25(36)27(38)34-15-13-33(14-16-34)26(37)18-7-4-3-5-8-18/h2-9,18,21,36H,10-17H2,(H2,37,38,44);3-14,19,34H,15-18H2,(H2,35,36,40);2-9,16,18,20,34H,10-15,17H2,1H3,(H2,35,36,44);3-5,7-8,10-11,17,31H,2,6,9,12-16H2,1H3,(H2,30,32,39)/t;;18-;/m..1./s1
• InChIKey: STGXGTWGFOEFSX-WGLOWRSCSA-N
• XLogP: 17.81
• TPSA: 497.82 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2299.36
LogP ≤ 5	17.81
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea?

The IUPAC name of 1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea (CID 160931112) is 1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea.

What is the SMILES notation for 1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea?

The canonical SMILES for 1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea is CCOC(=O)CCCNC(=O)Nc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)NC3CCN(C(=O)C(F)(F)F)CC3)cccc12.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)NC4CCN(C(=O)C(F)(F)F)CC4)cccc23)CC1)c1ccccc1.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccc([N+]#[C-])cc4)cccc23)CC1)c1ccccc1.

What is the InChIKey of 1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea?

The InChIKey is STGXGTWGFOEFSX-WGLOWRSCSA-N. The full InChI is InChI=1S/C31H29F3N6O4.C31H24N6O3.C30H31F3N6O5.C28H30FN5O6/c1-35-25(19-6-3-2-4-7-19)20-10-14-39(15-11-20)28(42)27(41)23-18-36-26-22(23)8-5-9-24(26)38-30(44)37-21-12-16-40(17-13-21)29(43)31(32,33)34;1-32-22-11-13-23(14-12-22)35-31(40)36-26-10-6-9-24-25(19-34-28(24)26)29(38)30(39)37-17-15-21(16-18-37)27(33-2)20-7-4-3-5-8-20;1-18-17-38(26(41)19-6-3-2-4-7-19)14-15-39(18)27(42)25(40)22-16-34-24-21(22)8-5-9-23(24)36-29(44)35-20-10-12-37(13-11-20)28(43)30(31,32)33;1-2-40-22(35)9-6-12-30-28(39)32-21-11-10-20(29)23-19(17-31-24(21)23)25(36)27(38)34-15-13-33(14-16-34)26(37)18-7-4-3-5-8-18/h2-9,18,21,36H,10-17H2,(H2,37,38,44);3-14,19,34H,15-18H2,(H2,35,36,40);2-9,16,18,20,34H,10-15,17H2,1H3,(H2,35,36,44);3-5,7-8,10-11,17,31H,2,6,9,12-16H2,1H3,(H2,30,32,39)/t;;18-;/m..1./s1.

What are the key properties of 1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea?

1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea has a molecular weight of 2299.36 g/mol, XLogP of 17.81, 24 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea is sourced from PubChem (CID 160931112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).