4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;bis(4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid);[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone

C151H138N28O27 — CID 158508667

About 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;bis(4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid);[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone

4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;bis(4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid);[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone (PubChem CID 158508667) has the molecular formula C151H138N28O27 and a molecular weight of 2776.93 g/mol. Its IUPAC name is 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;bis(4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid);[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

• Compound Name: 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;bis(4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid);[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone
• PubChem CID: 158508667
• Molecular Formula: C151H138N28O27
• Molecular Weight: 2776.93 g/mol
• Exact Mass: 2775.03
• IUPAC Name: 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;bis(4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid);[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone
• SMILES: CNCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc23)cc1.CNCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc23)cc1.NCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc23)cc1.O=C(O)c1ccc(-n2nc(-c3ccc(C(=O)NCCCO)cc3)c3cc([N+](=O)[O-])ccc32)cc1.O=C(O)c1ccc(-n2nc(-c3ccc(C(=O)NCCCO)cc3)c3ccccc32)cc1.O=C(c1ccc(-c2nn(-c3ccc(C(=O)N4CCNCC4)cc3)c3ccccc23)cc1)N1CCNCC1
• InChI: InChI=1S/C29H30N6O2.2C25H23N5O5.C24H21N5O5.C24H20N4O6.C24H21N3O4/c36-28(33-17-13-30-14-18-33)22-7-5-21(6-8-22)27-25-3-1-2-4-26(25)35(32-27)24-11-9-23(10-12-24)29(37)34-19-15-31-16-20-34;2*1-26-13-2-14-27-24(31)17-5-3-16(4-6-17)23-21-15-20(30(34)35)11-12-22(21)29(28-23)19-9-7-18(8-10-19)25(32)33;25-12-1-13-26-23(30)16-4-2-15(3-5-16)22-20-14-19(29(33)34)10-11-21(20)28(27-22)18-8-6-17(7-9-18)24(31)32;29-13-1-12-25-23(30)16-4-2-15(3-5-16)22-20-14-19(28(33)34)10-11-21(20)27(26-22)18-8-6-17(7-9-18)24(31)32;28-15-3-14-25-23(29)17-8-6-16(7-9-17)22-20-4-1-2-5-21(20)27(26-22)19-12-10-18(11-13-19)24(30)31/h1-12,30-31H,13-20H2;2*3-12,15,26H,2,13-14H2,1H3,(H,27,31)(H,32,33);2-11,14H,1,12-13,25H2,(H,26,30)(H,31,32);2-11,14,29H,1,12-13H2,(H,25,30)(H,31,32);1-2,4-13,28H,3,14-15H2,(H,25,29)(H,30,31)
• InChIKey: HKTVHKUFNHFVCB-UHFFFAOYSA-N
• XLogP: 20.35
• TPSA: 766.70 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 39
• Rotatable Bonds: 45
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2776.93
LogP ≤ 5	20.35
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;bis(4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid);[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone?

The IUPAC name of 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;bis(4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid);[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone (CID 158508667) is 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;bis(4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid);[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone.

What is the SMILES notation for 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;bis(4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid);[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone?

The canonical SMILES for 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;bis(4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid);[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone is CNCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc23)cc1.CNCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc23)cc1.NCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc23)cc1.O=C(O)c1ccc(-n2nc(-c3ccc(C(=O)NCCCO)cc3)c3cc([N+](=O)[O-])ccc32)cc1.O=C(O)c1ccc(-n2nc(-c3ccc(C(=O)NCCCO)cc3)c3ccccc32)cc1.O=C(c1ccc(-c2nn(-c3ccc(C(=O)N4CCNCC4)cc3)c3ccccc23)cc1)N1CCNCC1.

What is the InChIKey of 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;bis(4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid);[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone?

The InChIKey is HKTVHKUFNHFVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2.2C25H23N5O5.C24H21N5O5.C24H20N4O6.C24H21N3O4/c36-28(33-17-13-30-14-18-33)22-7-5-21(6-8-22)27-25-3-1-2-4-26(25)35(32-27)24-11-9-23(10-12-24)29(37)34-19-15-31-16-20-34;2*1-26-13-2-14-27-24(31)17-5-3-16(4-6-17)23-21-15-20(30(34)35)11-12-22(21)29(28-23)19-9-7-18(8-10-19)25(32)33;25-12-1-13-26-23(30)16-4-2-15(3-5-16)22-20-14-19(29(33)34)10-11-21(20)28(27-22)18-8-6-17(7-9-18)24(31)32;29-13-1-12-25-23(30)16-4-2-15(3-5-16)22-20-14-19(28(33)34)10-11-21(20)27(26-22)18-8-6-17(7-9-18)24(31)32;28-15-3-14-25-23(29)17-8-6-16(7-9-17)22-20-4-1-2-5-21(20)27(26-22)19-12-10-18(11-13-19)24(30)31/h1-12,30-31H,13-20H2;2*3-12,15,26H,2,13-14H2,1H3,(H,27,31)(H,32,33);2-11,14H,1,12-13,25H2,(H,26,30)(H,31,32);2-11,14,29H,1,12-13H2,(H,25,30)(H,31,32);1-2,4-13,28H,3,14-15H2,(H,25,29)(H,30,31).

What are the key properties of 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;bis(4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid);[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone?

4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;bis(4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid);[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 2776.93 g/mol, XLogP of 20.35, 45 rotatable bonds, 17 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;bis(4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid);[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 158508667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).