2-[(3R)-6-fluoro-3-[3-(4-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

C26H29FN2O3 — CID 67204841

IUPAC2-[(3R)-6-fluoro-3-[3-(4-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)C[C@H](NC(=O)CCc1ccc(C)cc1)CC2
InChIInChI=1S/C26H29FN2O3/c1-3-22(26(31)32)29-23-11-9-18(27)14-20(23)21-15-19(10-12-24(21)29)28-25(30)13-8-17-6-4-16(2)5-7-17/h4-7,9,11,14,19,22H,3,8,10,12-13,15H2,1-2H3,(H,28,30)(H,31,32)/t19-,22?/m1/s1
InChIKeyCRJXJANPQCMUMR-LCQOSCCDSA-N
MW436.53 g/mol
LogP4.73
Rot. Bonds7

About 2-[(3R)-6-fluoro-3-[3-(4-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

2-[(3R)-6-fluoro-3-[3-(4-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67204841) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[(3R)-6-fluoro-3-[3-(4-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[(3R)-6-fluoro-3-[3-(4-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
PubChem CID67204841
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name2-[(3R)-6-fluoro-3-[3-(4-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)C[C@H](NC(=O)CCc1ccc(C)cc1)CC2
InChIInChI=1S/C26H29FN2O3/c1-3-22(26(31)32)29-23-11-9-18(27)14-20(23)21-15-19(10-12-24(21)29)28-25(30)13-8-17-6-4-16(2)5-7-17/h4-7,9,11,14,19,22H,3,8,10,12-13,15H2,1-2H3,(H,28,30)(H,31,32)/t19-,22?/m1/s1
InChIKeyCRJXJANPQCMUMR-LCQOSCCDSA-N
XLogP4.73
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-6-fluoro-3-[3-(4-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The IUPAC name of 2-[(3R)-6-fluoro-3-[3-(4-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67204841) is 2-[(3R)-6-fluoro-3-[3-(4-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.
What is the SMILES notation for 2-[(3R)-6-fluoro-3-[3-(4-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The canonical SMILES for 2-[(3R)-6-fluoro-3-[3-(4-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(C(=O)O)n1c2c(c3cc(F)ccc31)C[C@H](NC(=O)CCc1ccc(C)cc1)CC2.
What is the InChIKey of 2-[(3R)-6-fluoro-3-[3-(4-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The InChIKey is CRJXJANPQCMUMR-LCQOSCCDSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-3-22(26(31)32)29-23-11-9-18(27)14-20(23)21-15-19(10-12-24(21)29)28-25(30)13-8-17-6-4-16(2)5-7-17/h4-7,9,11,14,19,22H,3,8,10,12-13,15H2,1-2H3,(H,28,30)(H,31,32)/t19-,22?/m1/s1.
What are the key properties of 2-[(3R)-6-fluoro-3-[3-(4-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
2-[(3R)-6-fluoro-3-[3-(4-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 436.53 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-6-fluoro-3-[3-(4-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67204841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).