(3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid

C23H24ClN3O5 — CID 137459669

IUPAC(3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C23H24ClN3O5/c24-18-9-14(4-5-20(18)28)15-10-19-17(12-25-27(19)22-3-1-2-8-31-22)21(11-15)32-16-6-7-26(13-16)23(29)30/h4-5,9-12,16,22,28H,1-3,6-8,13H2,(H,29,30)/t16-,22?/m0/s1
InChIKeyRUALQGIVTGOREO-CISYCMJJSA-N
MW457.91 g/mol
LogP4.89
Rot. Bonds4

About (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid

(3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid (PubChem CID 137459669) has the molecular formula C23H24ClN3O5 and a molecular weight of 457.91 g/mol. Its IUPAC name is (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid
PubChem CID137459669
Molecular FormulaC23H24ClN3O5
Molecular Weight457.91 g/mol
Exact Mass457.14
IUPAC Name(3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C23H24ClN3O5/c24-18-9-14(4-5-20(18)28)15-10-19-17(12-25-27(19)22-3-1-2-8-31-22)21(11-15)32-16-6-7-26(13-16)23(29)30/h4-5,9-12,16,22,28H,1-3,6-8,13H2,(H,29,30)/t16-,22?/m0/s1
InChIKeyRUALQGIVTGOREO-CISYCMJJSA-N
XLogP4.89
TPSA97.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid (CID 137459669) is (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2cnn3C2CCCCO2)C1.
What is the InChIKey of (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid?
The InChIKey is RUALQGIVTGOREO-CISYCMJJSA-N. The full InChI is InChI=1S/C23H24ClN3O5/c24-18-9-14(4-5-20(18)28)15-10-19-17(12-25-27(19)22-3-1-2-8-31-22)21(11-15)32-16-6-7-26(13-16)23(29)30/h4-5,9-12,16,22,28H,1-3,6-8,13H2,(H,29,30)/t16-,22?/m0/s1.
What are the key properties of (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid?
(3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid has a molecular weight of 457.91 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 137459669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).