3-[2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]-4-[(3-methylindol-1-yl)methyl]phenyl]propanoic acid

C33H35FN2O4 — CID 23090084

IUPAC3-[2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]-4-[(3-methylindol-1-yl)methyl]phenyl]propanoic acid
SMILESCc1cn(Cc2ccc(CCC(=O)O)c(C(=O)NC3(CCc4cccc(F)c4)CCOCC3)c2)c2ccccc12
InChIInChI=1S/C33H35FN2O4/c1-23-21-36(30-8-3-2-7-28(23)30)22-25-9-10-26(11-12-31(37)38)29(20-25)32(39)35-33(15-17-40-18-16-33)14-13-24-5-4-6-27(34)19-24/h2-10,19-21H,11-18,22H2,1H3,(H,35,39)(H,37,38)
InChIKeyPWQWNEMYQMAMCG-UHFFFAOYSA-N
MW542.65 g/mol
LogP6.07
Rot. Bonds10

About 3-[2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]-4-[(3-methylindol-1-yl)methyl]phenyl]propanoic acid

3-[2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]-4-[(3-methylindol-1-yl)methyl]phenyl]propanoic acid (PubChem CID 23090084) has the molecular formula C33H35FN2O4 and a molecular weight of 542.65 g/mol. Its IUPAC name is 3-[2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]-4-[(3-methylindol-1-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]-4-[(3-methylindol-1-yl)methyl]phenyl]propanoic acid
PubChem CID23090084
Molecular FormulaC33H35FN2O4
Molecular Weight542.65 g/mol
Exact Mass542.26
IUPAC Name3-[2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]-4-[(3-methylindol-1-yl)methyl]phenyl]propanoic acid
SMILESCc1cn(Cc2ccc(CCC(=O)O)c(C(=O)NC3(CCc4cccc(F)c4)CCOCC3)c2)c2ccccc12
InChIInChI=1S/C33H35FN2O4/c1-23-21-36(30-8-3-2-7-28(23)30)22-25-9-10-26(11-12-31(37)38)29(20-25)32(39)35-33(15-17-40-18-16-33)14-13-24-5-4-6-27(34)19-24/h2-10,19-21H,11-18,22H2,1H3,(H,35,39)(H,37,38)
InChIKeyPWQWNEMYQMAMCG-UHFFFAOYSA-N
XLogP6.07
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]-4-[(3-methylindol-1-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]-4-[(3-methylindol-1-yl)methyl]phenyl]propanoic acid (CID 23090084) is 3-[2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]-4-[(3-methylindol-1-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]-4-[(3-methylindol-1-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]-4-[(3-methylindol-1-yl)methyl]phenyl]propanoic acid is Cc1cn(Cc2ccc(CCC(=O)O)c(C(=O)NC3(CCc4cccc(F)c4)CCOCC3)c2)c2ccccc12.
What is the InChIKey of 3-[2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]-4-[(3-methylindol-1-yl)methyl]phenyl]propanoic acid?
The InChIKey is PWQWNEMYQMAMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN2O4/c1-23-21-36(30-8-3-2-7-28(23)30)22-25-9-10-26(11-12-31(37)38)29(20-25)32(39)35-33(15-17-40-18-16-33)14-13-24-5-4-6-27(34)19-24/h2-10,19-21H,11-18,22H2,1H3,(H,35,39)(H,37,38).
What are the key properties of 3-[2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]-4-[(3-methylindol-1-yl)methyl]phenyl]propanoic acid?
3-[2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]-4-[(3-methylindol-1-yl)methyl]phenyl]propanoic acid has a molecular weight of 542.65 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]-4-[(3-methylindol-1-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 23090084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).