1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoic acid;5-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid

C86H86FN17O19 — CID 157334970

About 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoic acid;5-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid

1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoic acid;5-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid (PubChem CID 157334970) has the molecular formula C86H86FN17O19 and a molecular weight of 1680.73 g/mol. Its IUPAC name is 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoic acid;5-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoic acid;5-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid
• PubChem CID: 157334970
• Molecular Formula: C86H86FN17O19
• Molecular Weight: 1680.73 g/mol
• Exact Mass: 1679.63
• IUPAC Name: 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoic acid;5-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid
• SMILES: C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)NCCOCCOCCN)cccc12.O=C(O)CCCNC(=O)Nc1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cccc23)CC1)c1ccccc1
• InChI: InChI=1S/C32H25N5O7.C29H36N6O6.C25H25FN6O6/c1-33-26(18-6-3-2-4-7-18)19-10-12-37(13-11-19)29(39)28(38)24-17-34-27-23(24)8-5-9-25(27)36-32(44)35-22-15-20(30(40)41)14-21(16-22)31(42)43;1-20-19-34(27(37)21-6-3-2-4-7-21)12-13-35(20)28(38)26(36)23-18-32-25-22(23)8-5-9-24(25)33-29(39)31-11-15-41-17-16-40-14-10-30;26-17-14-29-22(30-25(38)27-8-4-7-18(33)34)20-19(17)16(13-28-20)21(35)24(37)32-11-9-31(10-12-32)23(36)15-5-2-1-3-6-15/h2-9,14-17,34H,10-13H2,(H,40,41)(H,42,43)(H2,35,36,44);2-9,18,20,32H,10-17,19,30H2,1H3,(H2,31,33,39);1-3,5-6,13-14,28H,4,7-12H2,(H,33,34)(H2,27,29,30,38)/t;20-;/m.1./s1
• InChIKey: BFSSAQPWDADTRC-XGIZZTTPSA-N
• XLogP: 9.04
• TPSA: 497.15 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1680.73
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	13
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-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoic acid;5-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid?

The IUPAC name of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoic acid;5-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid (CID 157334970) is 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoic acid;5-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoic acid;5-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoic acid;5-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)NCCOCCOCCN)cccc12.O=C(O)CCCNC(=O)Nc1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cccc23)CC1)c1ccccc1.

What is the InChIKey of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoic acid;5-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid?

The InChIKey is BFSSAQPWDADTRC-XGIZZTTPSA-N. The full InChI is InChI=1S/C32H25N5O7.C29H36N6O6.C25H25FN6O6/c1-33-26(18-6-3-2-4-7-18)19-10-12-37(13-11-19)29(39)28(38)24-17-34-27-23(24)8-5-9-25(27)36-32(44)35-22-15-20(30(40)41)14-21(16-22)31(42)43;1-20-19-34(27(37)21-6-3-2-4-7-21)12-13-35(20)28(38)26(36)23-18-32-25-22(23)8-5-9-24(25)33-29(39)31-11-15-41-17-16-40-14-10-30;26-17-14-29-22(30-25(38)27-8-4-7-18(33)34)20-19(17)16(13-28-20)21(35)24(37)32-11-9-31(10-12-32)23(36)15-5-2-1-3-6-15/h2-9,14-17,34H,10-13H2,(H,40,41)(H,42,43)(H2,35,36,44);2-9,18,20,32H,10-17,19,30H2,1H3,(H2,31,33,39);1-3,5-6,13-14,28H,4,7-12H2,(H,33,34)(H2,27,29,30,38)/t;20-;/m.1./s1.

What are the key properties of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoic acid;5-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid?

1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoic acid;5-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid has a molecular weight of 1680.73 g/mol, XLogP of 9.04, 27 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]carbamoylamino]butanoic acid;5-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 157334970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).