2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

C22H23ClFN3O4 — CID 67427000

IUPAC2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(NC(=O)CCc1cc(Cl)no1)CC2
InChIInChI=1S/C22H23ClFN3O4/c1-2-17(22(29)30)27-18-6-3-12(24)9-15(18)16-10-13(4-7-19(16)27)25-21(28)8-5-14-11-20(23)26-31-14/h3,6,9,11,13,17H,2,4-5,7-8,10H2,1H3,(H,25,28)(H,29,30)
InChIKeyQKEKUQSYVYGFCJ-UHFFFAOYSA-N
MW447.89 g/mol
LogP4.06
Rot. Bonds7

About 2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67427000) has the molecular formula C22H23ClFN3O4 and a molecular weight of 447.89 g/mol. Its IUPAC name is 2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
PubChem CID67427000
Molecular FormulaC22H23ClFN3O4
Molecular Weight447.89 g/mol
Exact Mass447.14
IUPAC Name2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(NC(=O)CCc1cc(Cl)no1)CC2
InChIInChI=1S/C22H23ClFN3O4/c1-2-17(22(29)30)27-18-6-3-12(24)9-15(18)16-10-13(4-7-19(16)27)25-21(28)8-5-14-11-20(23)26-31-14/h3,6,9,11,13,17H,2,4-5,7-8,10H2,1H3,(H,25,28)(H,29,30)
InChIKeyQKEKUQSYVYGFCJ-UHFFFAOYSA-N
XLogP4.06
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The IUPAC name of 2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67427000) is 2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.
What is the SMILES notation for 2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The canonical SMILES for 2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(NC(=O)CCc1cc(Cl)no1)CC2.
What is the InChIKey of 2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The InChIKey is QKEKUQSYVYGFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O4/c1-2-17(22(29)30)27-18-6-3-12(24)9-15(18)16-10-13(4-7-19(16)27)25-21(28)8-5-14-11-20(23)26-31-14/h3,6,9,11,13,17H,2,4-5,7-8,10H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 447.89 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67427000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).