3-[6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

C26H27ClN4O3 — CID 90356469

IUPAC3-[6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESCc1c(-c2noc(-c3ccc4c(c3)c(Cl)cn4C(C)C)n2)ccc2c1CCN(CCC(=O)O)C2
InChIInChI=1S/C26H27ClN4O3/c1-15(2)31-14-22(27)21-12-17(5-7-23(21)31)26-28-25(29-34-26)20-6-4-18-13-30(11-9-24(32)33)10-8-19(18)16(20)3/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,32,33)
InChIKeyRFTUODAAAJTXBJ-UHFFFAOYSA-N
MW478.98 g/mol
LogP5.73
Rot. Bonds6

About 3-[6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

3-[6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (PubChem CID 90356469) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is 3-[6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
PubChem CID90356469
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC Name3-[6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESCc1c(-c2noc(-c3ccc4c(c3)c(Cl)cn4C(C)C)n2)ccc2c1CCN(CCC(=O)O)C2
InChIInChI=1S/C26H27ClN4O3/c1-15(2)31-14-22(27)21-12-17(5-7-23(21)31)26-28-25(29-34-26)20-6-4-18-13-30(11-9-24(32)33)10-8-19(18)16(20)3/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,32,33)
InChIKeyRFTUODAAAJTXBJ-UHFFFAOYSA-N
XLogP5.73
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (CID 90356469) is 3-[6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is Cc1c(-c2noc(-c3ccc4c(c3)c(Cl)cn4C(C)C)n2)ccc2c1CCN(CCC(=O)O)C2.
What is the InChIKey of 3-[6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The InChIKey is RFTUODAAAJTXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-15(2)31-14-22(27)21-12-17(5-7-23(21)31)26-28-25(29-34-26)20-6-4-18-13-30(11-9-24(32)33)10-8-19(18)16(20)3/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,32,33).
What are the key properties of 3-[6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
3-[6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid has a molecular weight of 478.98 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 90356469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).