4-[3-[4-(3-aminopropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid

C49H46N8O6 — CID 90752209

IUPAC4-[3-[4-(3-aminopropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid
SMILESCNCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1.NCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1
InChIInChI=1S/C25H24N4O3.C24H22N4O3/c1-26-15-4-16-27-24(30)18-9-7-17(8-10-18)23-21-5-2-3-6-22(21)29(28-23)20-13-11-19(12-14-20)25(31)32;25-14-3-15-26-23(29)17-8-6-16(7-9-17)22-20-4-1-2-5-21(20)28(27-22)19-12-10-18(11-13-19)24(30)31/h2-3,5-14,26H,4,15-16H2,1H3,(H,27,30)(H,31,32);1-2,4-13H,3,14-15,25H2,(H,26,29)(H,30,31)
InChIKeyDVSOAVKODLSZOA-UHFFFAOYSA-N
MW842.96 g/mol
LogP7.20
Rot. Bonds15

About 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid

4-[3-[4-(3-aminopropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid (PubChem CID 90752209) has the molecular formula C49H46N8O6 and a molecular weight of 842.96 g/mol. Its IUPAC name is 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(3-aminopropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid
PubChem CID90752209
Molecular FormulaC49H46N8O6
Molecular Weight842.96 g/mol
Exact Mass842.35
IUPAC Name4-[3-[4-(3-aminopropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid
SMILESCNCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1.NCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1
InChIInChI=1S/C25H24N4O3.C24H22N4O3/c1-26-15-4-16-27-24(30)18-9-7-17(8-10-18)23-21-5-2-3-6-22(21)29(28-23)20-13-11-19(12-14-20)25(31)32;25-14-3-15-26-23(29)17-8-6-16(7-9-17)22-20-4-1-2-5-21(20)28(27-22)19-12-10-18(11-13-19)24(30)31/h2-3,5-14,26H,4,15-16H2,1H3,(H,27,30)(H,31,32);1-2,4-13H,3,14-15,25H2,(H,26,29)(H,30,31)
InChIKeyDVSOAVKODLSZOA-UHFFFAOYSA-N
XLogP7.20
TPSA206.49 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.96
LogP ≤ 57.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[6-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indazol-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 16660329
2-[4-[[5-(1-Phenylpropylcarbamoyl)-2-propylindazol-3-yl]methyl]phenyl]benzoic acid
CID 76310609
5-[3-[[[(4-Carboxyphenyl)methyl]amino]carbonyl]-1-methyl-1H-pyrazol-5-yl]-1H-indole-2-carboxylic acid
CID 45377567
4-[[1-[(3-Cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-fluorocyclobutanecarbonyl]amino]benzoic acid
CID 54759962
4-[[1-[(3-Cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3,3-difluorocyclobutanecarbonyl]amino]benzoic acid
CID 54759965
4-[[1-[[3-Cyclohexyl-2-(4-fluorophenyl)indazole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid
CID 54761417
4-[5-(3-Fluorophenyl)-3-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid
CID 56602852
4-[5-(3-Fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoic acid
CID 56602853
4-[5-(3-Fluorophenyl)-3-[3-[(3-fluorophenyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoic acid
CID 67997644
4-[[[1-Acetyl-3-(4-fluorophenyl)indazole-5-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 69814317
2-[4-[[3-methyl-5-[[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
CID 71577976
N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
CID 87301679

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid (CID 90752209) is 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid is CNCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1.NCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid?
The InChIKey is DVSOAVKODLSZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3.C24H22N4O3/c1-26-15-4-16-27-24(30)18-9-7-17(8-10-18)23-21-5-2-3-6-22(21)29(28-23)20-13-11-19(12-14-20)25(31)32;25-14-3-15-26-23(29)17-8-6-16(7-9-17)22-20-4-1-2-5-21(20)28(27-22)19-12-10-18(11-13-19)24(30)31/h2-3,5-14,26H,4,15-16H2,1H3,(H,27,30)(H,31,32);1-2,4-13H,3,14-15,25H2,(H,26,29)(H,30,31).
What are the key properties of 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid?
4-[3-[4-(3-aminopropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid has a molecular weight of 842.96 g/mol, XLogP of 7.20, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid is sourced from PubChem (CID 90752209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).