(2S)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid

C24H23FN4O5 — CID 68840024

IUPAC(2S)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OC[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C24H23FN4O5/c1-13-8-15-17(28-13)5-6-19(22(15)25)34-23-16-9-20(32-2)21(10-18(16)26-12-27-23)33-11-14-4-3-7-29(14)24(30)31/h5-6,8-10,12,14,28H,3-4,7,11H2,1-2H3,(H,30,31)/t14-/m0/s1
InChIKeyVJLYSAOZQUUJDV-AWEZNQCLSA-N
MW466.47 g/mol
LogP4.88
Rot. Bonds6

About (2S)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid

(2S)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 68840024) has the molecular formula C24H23FN4O5 and a molecular weight of 466.47 g/mol. Its IUPAC name is (2S)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID68840024
Molecular FormulaC24H23FN4O5
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name(2S)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OC[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C24H23FN4O5/c1-13-8-15-17(28-13)5-6-19(22(15)25)34-23-16-9-20(32-2)21(10-18(16)26-12-27-23)33-11-14-4-3-7-29(14)24(30)31/h5-6,8-10,12,14,28H,3-4,7,11H2,1-2H3,(H,30,31)/t14-/m0/s1
InChIKeyVJLYSAOZQUUJDV-AWEZNQCLSA-N
XLogP4.88
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid (CID 68840024) is (2S)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid is COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OC[C@@H]1CCCN1C(=O)O.
What is the InChIKey of (2S)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is VJLYSAOZQUUJDV-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H23FN4O5/c1-13-8-15-17(28-13)5-6-19(22(15)25)34-23-16-9-20(32-2)21(10-18(16)26-12-27-23)33-11-14-4-3-7-29(14)24(30)31/h5-6,8-10,12,14,28H,3-4,7,11H2,1-2H3,(H,30,31)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 466.47 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68840024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).