3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid

C28H33FN2O4 — CID 155152916

IUPAC3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid
SMILESCCN(c1cc(-c2ccc3c(c2)C2(CCC(F)CC2)C(=O)N3)cc(C(=O)O)c1C)C1CCOCC1
InChIInChI=1S/C28H33FN2O4/c1-3-31(21-8-12-35-13-9-21)25-16-19(14-22(17(25)2)26(32)33)18-4-5-24-23(15-18)28(27(34)30-24)10-6-20(29)7-11-28/h4-5,14-16,20-21H,3,6-13H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyQYIARCXGCVBURJ-UHFFFAOYSA-N
MW480.58 g/mol
LogP5.47
Rot. Bonds5

About 3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid

3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid (PubChem CID 155152916) has the molecular formula C28H33FN2O4 and a molecular weight of 480.58 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid
PubChem CID155152916
Molecular FormulaC28H33FN2O4
Molecular Weight480.58 g/mol
Exact Mass480.24
IUPAC Name3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid
SMILESCCN(c1cc(-c2ccc3c(c2)C2(CCC(F)CC2)C(=O)N3)cc(C(=O)O)c1C)C1CCOCC1
InChIInChI=1S/C28H33FN2O4/c1-3-31(21-8-12-35-13-9-21)25-16-19(14-22(17(25)2)26(32)33)18-4-5-24-23(15-18)28(27(34)30-24)10-6-20(29)7-11-28/h4-5,14-16,20-21H,3,6-13H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyQYIARCXGCVBURJ-UHFFFAOYSA-N
XLogP5.47
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid?
The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid (CID 155152916) is 3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid.
What is the SMILES notation for 3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid?
The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid is CCN(c1cc(-c2ccc3c(c2)C2(CCC(F)CC2)C(=O)N3)cc(C(=O)O)c1C)C1CCOCC1.
What is the InChIKey of 3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid?
The InChIKey is QYIARCXGCVBURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O4/c1-3-31(21-8-12-35-13-9-21)25-16-19(14-22(17(25)2)26(32)33)18-4-5-24-23(15-18)28(27(34)30-24)10-6-20(29)7-11-28/h4-5,14-16,20-21H,3,6-13H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid?
3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid has a molecular weight of 480.58 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(oxan-4-yl)amino]-5-(4'-fluoro-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-2-methylbenzoic acid is sourced from PubChem (CID 155152916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).