tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate

C27H32ClN3O5 — CID 137471078

IUPACtert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C27H32ClN3O5/c1-27(2,3)36-26(33)30-10-9-19(16-30)35-24-14-18(17-7-8-23(32)21(28)12-17)13-22-20(24)15-29-31(22)25-6-4-5-11-34-25/h7-8,12-15,19,25,32H,4-6,9-11,16H2,1-3H3/t19-,25?/m0/s1
InChIKeySHDPBXIGSYBPGD-UBDBMELISA-N
MW514.02 g/mol
LogP6.15
Rot. Bonds4

About tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 137471078) has the molecular formula C27H32ClN3O5 and a molecular weight of 514.02 g/mol. Its IUPAC name is tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate
PubChem CID137471078
Molecular FormulaC27H32ClN3O5
Molecular Weight514.02 g/mol
Exact Mass513.20
IUPAC Nametert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C27H32ClN3O5/c1-27(2,3)36-26(33)30-10-9-19(16-30)35-24-14-18(17-7-8-23(32)21(28)12-17)13-22-20(24)15-29-31(22)25-6-4-5-11-34-25/h7-8,12-15,19,25,32H,4-6,9-11,16H2,1-3H3/t19-,25?/m0/s1
InChIKeySHDPBXIGSYBPGD-UBDBMELISA-N
XLogP6.15
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.02
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate (CID 137471078) is tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2cnn3C2CCCCO2)C1.
What is the InChIKey of tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is SHDPBXIGSYBPGD-UBDBMELISA-N. The full InChI is InChI=1S/C27H32ClN3O5/c1-27(2,3)36-26(33)30-10-9-19(16-30)35-24-14-18(17-7-8-23(32)21(28)12-17)13-22-20(24)15-29-31(22)25-6-4-5-11-34-25/h7-8,12-15,19,25,32H,4-6,9-11,16H2,1-3H3/t19-,25?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 514.02 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[6-(3-chloro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 137471078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).