2-[3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

C24H24ClFN2O4 — CID 67205499

IUPAC2-[3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(NC(=O)COc1ccc(Cl)cc1)CC2
InChIInChI=1S/C24H24ClFN2O4/c1-2-20(24(30)31)28-21-9-5-15(26)11-18(21)19-12-16(6-10-22(19)28)27-23(29)13-32-17-7-3-14(25)4-8-17/h3-5,7-9,11,16,20H,2,6,10,12-13H2,1H3,(H,27,29)(H,30,31)
InChIKeyOXTAWLUCWHJCRS-UHFFFAOYSA-N
MW458.92 g/mol
LogP4.52
Rot. Bonds7

About 2-[3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

2-[3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67205499) has the molecular formula C24H24ClFN2O4 and a molecular weight of 458.92 g/mol. Its IUPAC name is 2-[3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
PubChem CID67205499
Molecular FormulaC24H24ClFN2O4
Molecular Weight458.92 g/mol
Exact Mass458.14
IUPAC Name2-[3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(NC(=O)COc1ccc(Cl)cc1)CC2
InChIInChI=1S/C24H24ClFN2O4/c1-2-20(24(30)31)28-21-9-5-15(26)11-18(21)19-12-16(6-10-22(19)28)27-23(29)13-32-17-7-3-14(25)4-8-17/h3-5,7-9,11,16,20H,2,6,10,12-13H2,1H3,(H,27,29)(H,30,31)
InChIKeyOXTAWLUCWHJCRS-UHFFFAOYSA-N
XLogP4.52
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The IUPAC name of 2-[3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67205499) is 2-[3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.
What is the SMILES notation for 2-[3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The canonical SMILES for 2-[3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(C(=O)O)n1c2c(c3cc(F)ccc31)CC(NC(=O)COc1ccc(Cl)cc1)CC2.
What is the InChIKey of 2-[3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The InChIKey is OXTAWLUCWHJCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O4/c1-2-20(24(30)31)28-21-9-5-15(26)11-18(21)19-12-16(6-10-22(19)28)27-23(29)13-32-17-7-3-14(25)4-8-17/h3-5,7-9,11,16,20H,2,6,10,12-13H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 2-[3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
2-[3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 458.92 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(4-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67205499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).