4-[1-[4-[[3-(cyclopropylmethylamino)-3-oxopropyl]carbamoyl]phenyl]indazol-3-yl]benzamide;4-[1-[4-(cyclopropylmethylcarbamoyl)phenyl]indazol-3-yl]benzamide;ethane;propane;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate

C98H110N14O11S — CID 161476341

About 4-[1-[4-[[3-(cyclopropylmethylamino)-3-oxopropyl]carbamoyl]phenyl]indazol-3-yl]benzamide;4-[1-[4-(cyclopropylmethylcarbamoyl)phenyl]indazol-3-yl]benzamide;ethane;propane;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate

4-[1-[4-[[3-(cyclopropylmethylamino)-3-oxopropyl]carbamoyl]phenyl]indazol-3-yl]benzamide;4-[1-[4-(cyclopropylmethylcarbamoyl)phenyl]indazol-3-yl]benzamide;ethane;propane;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate (PubChem CID 161476341) has the molecular formula C98H110N14O11S and a molecular weight of 1692.11 g/mol. Its IUPAC name is 4-[1-[4-[[3-(cyclopropylmethylamino)-3-oxopropyl]carbamoyl]phenyl]indazol-3-yl]benzamide;4-[1-[4-(cyclopropylmethylcarbamoyl)phenyl]indazol-3-yl]benzamide;ethane;propane;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate.

Molecular Properties

• Compound Name: 4-[1-[4-[[3-(cyclopropylmethylamino)-3-oxopropyl]carbamoyl]phenyl]indazol-3-yl]benzamide;4-[1-[4-(cyclopropylmethylcarbamoyl)phenyl]indazol-3-yl]benzamide;ethane;propane;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate
• PubChem CID: 161476341
• Molecular Formula: C98H110N14O11S
• Molecular Weight: 1692.11 g/mol
• Exact Mass: 1690.82
• IUPAC Name: 4-[1-[4-[[3-(cyclopropylmethylamino)-3-oxopropyl]carbamoyl]phenyl]indazol-3-yl]benzamide;4-[1-[4-(cyclopropylmethylcarbamoyl)phenyl]indazol-3-yl]benzamide;ethane;propane;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate
• SMILES: C=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)OCCCNC(=O)CCCCC4SCC5NC(=O)NC54)cc3)c3ccccc23)cc1.CC.CCC.CCC.NC(=O)c1ccc(-c2nn(-c3ccc(C(=O)NCC4CC4)cc3)c3ccccc23)cc1.NC(=O)c1ccc(-c2nn(-c3ccc(C(=O)NCCC(=O)NCC4CC4)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C37H39N5O6S.C28H27N5O3.C25H22N4O2.2C3H8.C2H6/c1-2-21-47-35(44)25-14-12-24(13-15-25)33-28-8-3-4-9-30(28)42(41-33)27-18-16-26(17-19-27)36(45)48-22-7-20-38-32(43)11-6-5-10-31-34-29(23-49-31)39-37(46)40-34;29-27(35)20-9-7-19(8-10-20)26-23-3-1-2-4-24(23)33(32-26)22-13-11-21(12-14-22)28(36)30-16-15-25(34)31-17-18-5-6-18;26-24(30)18-9-7-17(8-10-18)23-21-3-1-2-4-22(21)29(28-23)20-13-11-19(12-14-20)25(31)27-15-16-5-6-16;2*1-3-2;1-2/h2-4,8-9,12-19,29,31,34H,1,5-7,10-11,20-23H2,(H,38,43)(H2,39,40,46);1-4,7-14,18H,5-6,15-17H2,(H2,29,35)(H,30,36)(H,31,34);1-4,7-14,16H,5-6,15H2,(H2,26,30)(H,27,31);2*3H2,1-2H3;1-2H3
• InChIKey: WDTMDIZHGDBKNF-UHFFFAOYSA-N
• XLogP: 16.65
• TPSA: 349.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1692.11
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[[3-(cyclopropylmethylamino)-3-oxopropyl]carbamoyl]phenyl]indazol-3-yl]benzamide;4-[1-[4-(cyclopropylmethylcarbamoyl)phenyl]indazol-3-yl]benzamide;ethane;propane;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate?

The IUPAC name of 4-[1-[4-[[3-(cyclopropylmethylamino)-3-oxopropyl]carbamoyl]phenyl]indazol-3-yl]benzamide;4-[1-[4-(cyclopropylmethylcarbamoyl)phenyl]indazol-3-yl]benzamide;ethane;propane;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate (CID 161476341) is 4-[1-[4-[[3-(cyclopropylmethylamino)-3-oxopropyl]carbamoyl]phenyl]indazol-3-yl]benzamide;4-[1-[4-(cyclopropylmethylcarbamoyl)phenyl]indazol-3-yl]benzamide;ethane;propane;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate.

What is the SMILES notation for 4-[1-[4-[[3-(cyclopropylmethylamino)-3-oxopropyl]carbamoyl]phenyl]indazol-3-yl]benzamide;4-[1-[4-(cyclopropylmethylcarbamoyl)phenyl]indazol-3-yl]benzamide;ethane;propane;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate?

The canonical SMILES for 4-[1-[4-[[3-(cyclopropylmethylamino)-3-oxopropyl]carbamoyl]phenyl]indazol-3-yl]benzamide;4-[1-[4-(cyclopropylmethylcarbamoyl)phenyl]indazol-3-yl]benzamide;ethane;propane;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate is C=CCOC(=O)c1ccc(-c2nn(-c3ccc(C(=O)OCCCNC(=O)CCCCC4SCC5NC(=O)NC54)cc3)c3ccccc23)cc1.CC.CCC.CCC.NC(=O)c1ccc(-c2nn(-c3ccc(C(=O)NCC4CC4)cc3)c3ccccc23)cc1.NC(=O)c1ccc(-c2nn(-c3ccc(C(=O)NCCC(=O)NCC4CC4)cc3)c3ccccc23)cc1.

What is the InChIKey of 4-[1-[4-[[3-(cyclopropylmethylamino)-3-oxopropyl]carbamoyl]phenyl]indazol-3-yl]benzamide;4-[1-[4-(cyclopropylmethylcarbamoyl)phenyl]indazol-3-yl]benzamide;ethane;propane;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate?

The InChIKey is WDTMDIZHGDBKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O6S.C28H27N5O3.C25H22N4O2.2C3H8.C2H6/c1-2-21-47-35(44)25-14-12-24(13-15-25)33-28-8-3-4-9-30(28)42(41-33)27-18-16-26(17-19-27)36(45)48-22-7-20-38-32(43)11-6-5-10-31-34-29(23-49-31)39-37(46)40-34;29-27(35)20-9-7-19(8-10-20)26-23-3-1-2-4-24(23)33(32-26)22-13-11-21(12-14-22)28(36)30-16-15-25(34)31-17-18-5-6-18;26-24(30)18-9-7-17(8-10-18)23-21-3-1-2-4-22(21)29(28-23)20-13-11-19(12-14-20)25(31)27-15-16-5-6-16;2*1-3-2;1-2/h2-4,8-9,12-19,29,31,34H,1,5-7,10-11,20-23H2,(H,38,43)(H2,39,40,46);1-4,7-14,18H,5-6,15-17H2,(H2,29,35)(H,30,36)(H,31,34);1-4,7-14,16H,5-6,15H2,(H2,26,30)(H,27,31);2*3H2,1-2H3;1-2H3.

What are the key properties of 4-[1-[4-[[3-(cyclopropylmethylamino)-3-oxopropyl]carbamoyl]phenyl]indazol-3-yl]benzamide;4-[1-[4-(cyclopropylmethylcarbamoyl)phenyl]indazol-3-yl]benzamide;ethane;propane;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate?

4-[1-[4-[[3-(cyclopropylmethylamino)-3-oxopropyl]carbamoyl]phenyl]indazol-3-yl]benzamide;4-[1-[4-(cyclopropylmethylcarbamoyl)phenyl]indazol-3-yl]benzamide;ethane;propane;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate has a molecular weight of 1692.11 g/mol, XLogP of 16.65, 30 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[[3-(cyclopropylmethylamino)-3-oxopropyl]carbamoyl]phenyl]indazol-3-yl]benzamide;4-[1-[4-(cyclopropylmethylcarbamoyl)phenyl]indazol-3-yl]benzamide;ethane;propane;prop-2-enyl 4-[1-[4-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxycarbonyl]phenyl]indazol-3-yl]benzoate is sourced from PubChem (CID 161476341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).