4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid

C48H41N7O10 — CID 158509162

IUPAC4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid
SMILESO=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
InChIInChI=1S/C24H20N4O6.C24H21N3O4/c29-13-1-12-25-23(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/h2-11,14,29H,1,12-13H2,(H,25,30)(H,31,32);1-2,4-13,28H,3,14-15H2,(H,25,29)(H,30,31)
InChIKeyHKVIOISGFFLCHR-UHFFFAOYSA-N
MW875.89 g/mol
LogP6.91
Rot. Bonds15

About 4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)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 (PubChem CID 158509162) has the molecular formula C48H41N7O10 and a molecular weight of 875.89 g/mol. Its IUPAC name is 4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid
PubChem CID158509162
Molecular FormulaC48H41N7O10
Molecular Weight875.89 g/mol
Exact Mass875.29
IUPAC Name4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid
SMILESO=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
InChIInChI=1S/C24H20N4O6.C24H21N3O4/c29-13-1-12-25-23(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/h2-11,14,29H,1,12-13H2,(H,25,30)(H,31,32);1-2,4-13,28H,3,14-15H2,(H,25,29)(H,30,31)
InChIKeyHKVIOISGFFLCHR-UHFFFAOYSA-N
XLogP6.91
TPSA252.04 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500875.89
LogP ≤ 56.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

4-[3-[4-(3-Aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid
CID 9804238
4-[3-[4-[3-(Methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid
CID 9826119
4-[3-(4-carbamoyl-phenyl)-5-nitro-1H-indazol-1-yl]-benzoic Acid
CID 9844043
4-[3-[4-(3-Hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid
CID 9844741
4-[3-[4-(3-Hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid
CID 9847060
4-[3-[4-[3-(Methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid
CID 9888818
4-[3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid
CID 9917336
4-[3-[4-(3-Aminopropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid
CID 9931591
4-[3-(4-carboxy-phenyl)-5-nitro-1H-indazol-1-yl]-benzoic Acid
CID 9952995
4-[3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid
CID 9961525
4-[[1-[(3-Cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-(2-hydroxyethylamino)cyclobutanecarbonyl]amino]benzoic acid
CID 54760143
4-[[(3R)-3-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]butanoyl]amino]benzoic acid
CID 54761247

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid (CID 158509162) is 4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid is 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.
What is the InChIKey of 4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid?
The InChIKey is HKVIOISGFFLCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O6.C24H21N3O4/c29-13-1-12-25-23(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/h2-11,14,29H,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-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)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 has a molecular weight of 875.89 g/mol, XLogP of 6.91, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-(3-hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid is sourced from PubChem (CID 158509162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).