(3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid

C18H22BrN3O4 — CID 137459667

IUPAC(3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](COc2cc(Br)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C18H22BrN3O4/c19-13-7-15-14(9-20-22(15)17-3-1-2-6-25-17)16(8-13)26-11-12-4-5-21(10-12)18(23)24/h7-9,12,17H,1-6,10-11H2,(H,23,24)/t12-,17?/m0/s1
InChIKeyIGJNNFBRRAOGTG-WHUIICBVSA-N
MW424.30 g/mol
LogP3.88
Rot. Bonds4

About (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid

(3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 137459667) has the molecular formula C18H22BrN3O4 and a molecular weight of 424.30 g/mol. Its IUPAC name is (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID137459667
Molecular FormulaC18H22BrN3O4
Molecular Weight424.30 g/mol
Exact Mass423.08
IUPAC Name(3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](COc2cc(Br)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C18H22BrN3O4/c19-13-7-15-14(9-20-22(15)17-3-1-2-6-25-17)16(8-13)26-11-12-4-5-21(10-12)18(23)24/h7-9,12,17H,1-6,10-11H2,(H,23,24)/t12-,17?/m0/s1
InChIKeyIGJNNFBRRAOGTG-WHUIICBVSA-N
XLogP3.88
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid (CID 137459667) is (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](COc2cc(Br)cc3c2cnn3C2CCCCO2)C1.
What is the InChIKey of (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is IGJNNFBRRAOGTG-WHUIICBVSA-N. The full InChI is InChI=1S/C18H22BrN3O4/c19-13-7-15-14(9-20-22(15)17-3-1-2-6-25-17)16(8-13)26-11-12-4-5-21(10-12)18(23)24/h7-9,12,17H,1-6,10-11H2,(H,23,24)/t12-,17?/m0/s1.
What are the key properties of (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid?
(3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 424.30 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 137459667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).