3-[2,6-dihydroxy-4-[2-(1H-indazol-5-ylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-4-hydroxybenzoic acid

C27H22N4O8 — CID 71082186

IUPAC3-[2,6-dihydroxy-4-[2-(1H-indazol-5-ylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(C(=O)c2c(O)cc(C(=O)N3CCCC3C(=O)Nc3ccc4[nH]ncc4c3)cc2O)c1
InChIInChI=1S/C27H22N4O8/c32-20-6-3-13(27(38)39)9-17(20)24(35)23-21(33)10-14(11-22(23)34)26(37)31-7-1-2-19(31)25(36)29-16-4-5-18-15(8-16)12-28-30-18/h3-6,8-12,19,32-34H,1-2,7H2,(H,28,30)(H,29,36)(H,38,39)
InChIKeyBDOOCPHOTHRARV-UHFFFAOYSA-N
MW530.49 g/mol
LogP2.85
Rot. Bonds6

About 3-[2,6-dihydroxy-4-[2-(1H-indazol-5-ylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-4-hydroxybenzoic acid

3-[2,6-dihydroxy-4-[2-(1H-indazol-5-ylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-4-hydroxybenzoic acid (PubChem CID 71082186) has the molecular formula C27H22N4O8 and a molecular weight of 530.49 g/mol. Its IUPAC name is 3-[2,6-dihydroxy-4-[2-(1H-indazol-5-ylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[2,6-dihydroxy-4-[2-(1H-indazol-5-ylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-4-hydroxybenzoic acid
PubChem CID71082186
Molecular FormulaC27H22N4O8
Molecular Weight530.49 g/mol
Exact Mass530.14
IUPAC Name3-[2,6-dihydroxy-4-[2-(1H-indazol-5-ylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(C(=O)c2c(O)cc(C(=O)N3CCCC3C(=O)Nc3ccc4[nH]ncc4c3)cc2O)c1
InChIInChI=1S/C27H22N4O8/c32-20-6-3-13(27(38)39)9-17(20)24(35)23-21(33)10-14(11-22(23)34)26(37)31-7-1-2-19(31)25(36)29-16-4-5-18-15(8-16)12-28-30-18/h3-6,8-12,19,32-34H,1-2,7H2,(H,28,30)(H,29,36)(H,38,39)
InChIKeyBDOOCPHOTHRARV-UHFFFAOYSA-N
XLogP2.85
TPSA193.15 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.49
LogP ≤ 52.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-N-(1H-indazol-5-yl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 124606314
(2S)-2-N-(1H-indazol-5-yl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 124606315
tert-butyl (2R)-2-(1H-indazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 117074032
(2S)-1-[(2S)-2-hydroxy-3-methylbutanoyl]-N-(1H-indazol-5-yl)pyrrolidine-2-carboxamide
CID 117074033
(2R,4S)-1-(4-chlorobenzoyl)-4-hydroxy-N-(1H-indazol-5-yl)pyrrolidine-2-carboxamide
CID 117073955
N-(1H-indazol-5-yl)-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117072879
1H-indazol-5-yl-(2-methylpiperidin-1-yl)methanone
CID 110485432
(2R,5S)-5-(1H-indazol-5-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102944700
1-benzoyl-N-pyridin-4-ylpyrrolidine-2-carboxamide
CID 138995698
(2R)-1-[(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carbonyl]-N-(4-formylphenyl)pyrrolidine-2-carboxamide
CID 170549537
3-amino-N-(1H-indazol-5-yl)piperidine-1-carboxamide;hydrochloride
CID 171686977
4-amino-N-(1H-indazol-5-yl)cyclohexane-1-carboxamide;hydrochloride
CID 117073585

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dihydroxy-4-[2-(1H-indazol-5-ylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[2,6-dihydroxy-4-[2-(1H-indazol-5-ylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-4-hydroxybenzoic acid (CID 71082186) is 3-[2,6-dihydroxy-4-[2-(1H-indazol-5-ylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[2,6-dihydroxy-4-[2-(1H-indazol-5-ylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[2,6-dihydroxy-4-[2-(1H-indazol-5-ylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-4-hydroxybenzoic acid is O=C(O)c1ccc(O)c(C(=O)c2c(O)cc(C(=O)N3CCCC3C(=O)Nc3ccc4[nH]ncc4c3)cc2O)c1.
What is the InChIKey of 3-[2,6-dihydroxy-4-[2-(1H-indazol-5-ylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-4-hydroxybenzoic acid?
The InChIKey is BDOOCPHOTHRARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O8/c32-20-6-3-13(27(38)39)9-17(20)24(35)23-21(33)10-14(11-22(23)34)26(37)31-7-1-2-19(31)25(36)29-16-4-5-18-15(8-16)12-28-30-18/h3-6,8-12,19,32-34H,1-2,7H2,(H,28,30)(H,29,36)(H,38,39).
What are the key properties of 3-[2,6-dihydroxy-4-[2-(1H-indazol-5-ylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-4-hydroxybenzoic acid?
3-[2,6-dihydroxy-4-[2-(1H-indazol-5-ylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-4-hydroxybenzoic acid has a molecular weight of 530.49 g/mol, XLogP of 2.85, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dihydroxy-4-[2-(1H-indazol-5-ylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 71082186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).