4-[[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoylamino]benzamide;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-chlorophenyl)urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-[4-(dimethylamino)phenyl]urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-fluorophenyl)urea;methane;tris(2,2,2-trifluoroacetic acid)

C134H147Cl5F10N22O15 — CID 159178491

About 4-[[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoylamino]benzamide;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-chlorophenyl)urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-[4-(dimethylamino)phenyl]urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-fluorophenyl)urea;methane;tris(2,2,2-trifluoroacetic acid)

4-[[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoylamino]benzamide;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-chlorophenyl)urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-[4-(dimethylamino)phenyl]urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-fluorophenyl)urea;methane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 159178491) has the molecular formula C134H147Cl5F10N22O15 and a molecular weight of 2673.03 g/mol. Its IUPAC name is 4-[[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoylamino]benzamide;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-chlorophenyl)urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-[4-(dimethylamino)phenyl]urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-fluorophenyl)urea;methane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoylamino]benzamide;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-chlorophenyl)urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-[4-(dimethylamino)phenyl]urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-fluorophenyl)urea;methane;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 159178491
• Molecular Formula: C134H147Cl5F10N22O15
• Molecular Weight: 2673.03 g/mol
• Exact Mass: 2668.97
• IUPAC Name: 4-[[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoylamino]benzamide;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-chlorophenyl)urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-[4-(dimethylamino)phenyl]urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-fluorophenyl)urea;methane;tris(2,2,2-trifluoroacetic acid)
• SMILES: C.CC(c1c[nH]c2ccccc12)C(NC(=O)Nc1ccc(C(N)=O)cc1)C(=O)N1C[C@@H](CN(C)C)Cc2cc(Cl)ccc21.CC(c1c[nH]c2ccccc12)C(NC(=O)Nc1ccc(Cl)cc1)C(=O)N1C[C@@H](CN(C)C)Cc2cc(Cl)ccc21.CC(c1c[nH]c2ccccc12)C(NC(=O)Nc1ccc(F)cc1)C(=O)N1C[C@@H](CN(C)C)Cc2cc(Cl)ccc21.CC(c1c[nH]c2ccccc12)C(NC(=O)Nc1ccc(N(C)C)cc1)C(=O)N1C[C@@H](CN(C)C)Cc2cc(Cl)ccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H39ClN6O2.C32H35ClN6O3.C31H33Cl2N5O2.C31H33ClFN5O2.3C2HF3O2.CH4/c1-21(28-18-35-29-9-7-6-8-27(28)29)31(37-33(42)36-25-11-13-26(14-12-25)39(4)5)32(41)40-20-22(19-38(2)3)16-23-17-24(34)10-15-30(23)40;1-19(26-16-35-27-7-5-4-6-25(26)27)29(37-32(42)36-24-11-8-21(9-12-24)30(34)40)31(41)39-18-20(17-38(2)3)14-22-15-23(33)10-13-28(22)39;1-19(26-16-34-27-7-5-4-6-25(26)27)29(36-31(40)35-24-11-8-22(32)9-12-24)30(39)38-18-20(17-37(2)3)14-21-15-23(33)10-13-28(21)38;1-19(26-16-34-27-7-5-4-6-25(26)27)29(36-31(40)35-24-11-9-23(33)10-12-24)30(39)38-18-20(17-37(2)3)14-21-15-22(32)8-13-28(21)38;3*3-2(4,5)1(6)7;/h6-15,17-18,21-22,31,35H,16,19-20H2,1-5H3,(H2,36,37,42);4-13,15-16,19-20,29,35H,14,17-18H2,1-3H3,(H2,34,40)(H2,36,37,42);2*4-13,15-16,19-20,29,34H,14,17-18H2,1-3H3,(H2,35,36,40);3*(H,6,7);1H4/t21?,22-,31?;3*19?,20-,29?;;;;/m1111..../s1
• InChIKey: WDQKOGOTGUNPTI-JLPVWQIGSA-N
• XLogP: 26.02
• TPSA: 480.11 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2673.03
LogP ≤ 5	26.02
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoylamino]benzamide;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-chlorophenyl)urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-[4-(dimethylamino)phenyl]urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-fluorophenyl)urea;methane;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoylamino]benzamide;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-chlorophenyl)urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-[4-(dimethylamino)phenyl]urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-fluorophenyl)urea;methane;tris(2,2,2-trifluoroacetic acid) (CID 159178491) is 4-[[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoylamino]benzamide;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-chlorophenyl)urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-[4-(dimethylamino)phenyl]urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-fluorophenyl)urea;methane;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoylamino]benzamide;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-chlorophenyl)urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-[4-(dimethylamino)phenyl]urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-fluorophenyl)urea;methane;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoylamino]benzamide;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-chlorophenyl)urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-[4-(dimethylamino)phenyl]urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-fluorophenyl)urea;methane;tris(2,2,2-trifluoroacetic acid) is C.CC(c1c[nH]c2ccccc12)C(NC(=O)Nc1ccc(C(N)=O)cc1)C(=O)N1C[C@@H](CN(C)C)Cc2cc(Cl)ccc21.CC(c1c[nH]c2ccccc12)C(NC(=O)Nc1ccc(Cl)cc1)C(=O)N1C[C@@H](CN(C)C)Cc2cc(Cl)ccc21.CC(c1c[nH]c2ccccc12)C(NC(=O)Nc1ccc(F)cc1)C(=O)N1C[C@@H](CN(C)C)Cc2cc(Cl)ccc21.CC(c1c[nH]c2ccccc12)C(NC(=O)Nc1ccc(N(C)C)cc1)C(=O)N1C[C@@H](CN(C)C)Cc2cc(Cl)ccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoylamino]benzamide;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-chlorophenyl)urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-[4-(dimethylamino)phenyl]urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-fluorophenyl)urea;methane;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is WDQKOGOTGUNPTI-JLPVWQIGSA-N. The full InChI is InChI=1S/C33H39ClN6O2.C32H35ClN6O3.C31H33Cl2N5O2.C31H33ClFN5O2.3C2HF3O2.CH4/c1-21(28-18-35-29-9-7-6-8-27(28)29)31(37-33(42)36-25-11-13-26(14-12-25)39(4)5)32(41)40-20-22(19-38(2)3)16-23-17-24(34)10-15-30(23)40;1-19(26-16-35-27-7-5-4-6-25(26)27)29(37-32(42)36-24-11-8-21(9-12-24)30(34)40)31(41)39-18-20(17-38(2)3)14-22-15-23(33)10-13-28(22)39;1-19(26-16-34-27-7-5-4-6-25(26)27)29(36-31(40)35-24-11-8-22(32)9-12-24)30(39)38-18-20(17-37(2)3)14-21-15-23(33)10-13-28(21)38;1-19(26-16-34-27-7-5-4-6-25(26)27)29(36-31(40)35-24-11-9-23(33)10-12-24)30(39)38-18-20(17-37(2)3)14-21-15-22(32)8-13-28(21)38;3*3-2(4,5)1(6)7;/h6-15,17-18,21-22,31,35H,16,19-20H2,1-5H3,(H2,36,37,42);4-13,15-16,19-20,29,35H,14,17-18H2,1-3H3,(H2,34,40)(H2,36,37,42);2*4-13,15-16,19-20,29,34H,14,17-18H2,1-3H3,(H2,35,36,40);3*(H,6,7);1H4/t21?,22-,31?;3*19?,20-,29?;;;;/m1111..../s1.

What are the key properties of 4-[[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoylamino]benzamide;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-chlorophenyl)urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-[4-(dimethylamino)phenyl]urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-fluorophenyl)urea;methane;tris(2,2,2-trifluoroacetic acid)?

4-[[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoylamino]benzamide;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-chlorophenyl)urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-[4-(dimethylamino)phenyl]urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-fluorophenyl)urea;methane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 2673.03 g/mol, XLogP of 26.02, 30 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]carbamoylamino]benzamide;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-chlorophenyl)urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-[4-(dimethylamino)phenyl]urea;1-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(4-fluorophenyl)urea;methane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159178491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).