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

C25H27FN2O4 — CID 67205261

IUPAC2-[(3S)-6-fluoro-3-[[2-(4-methylphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)C[C@@H](NC(=O)COc1ccc(C)cc1)CC2
InChIInChI=1S/C25H27FN2O4/c1-3-21(25(30)31)28-22-10-6-16(26)12-19(22)20-13-17(7-11-23(20)28)27-24(29)14-32-18-8-4-15(2)5-9-18/h4-6,8-10,12,17,21H,3,7,11,13-14H2,1-2H3,(H,27,29)(H,30,31)/t17-,21?/m0/s1
InChIKeyLLEGONOSZACBNZ-PBVYKCSPSA-N
MW438.50 g/mol
LogP4.18
Rot. Bonds7

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

2-[(3S)-6-fluoro-3-[[2-(4-methylphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67205261) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-[(3S)-6-fluoro-3-[[2-(4-methylphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[(3S)-6-fluoro-3-[[2-(4-methylphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
PubChem CID67205261
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name2-[(3S)-6-fluoro-3-[[2-(4-methylphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)C[C@@H](NC(=O)COc1ccc(C)cc1)CC2
InChIInChI=1S/C25H27FN2O4/c1-3-21(25(30)31)28-22-10-6-16(26)12-19(22)20-13-17(7-11-23(20)28)27-24(29)14-32-18-8-4-15(2)5-9-18/h4-6,8-10,12,17,21H,3,7,11,13-14H2,1-2H3,(H,27,29)(H,30,31)/t17-,21?/m0/s1
InChIKeyLLEGONOSZACBNZ-PBVYKCSPSA-N
XLogP4.18
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-6-fluoro-3-[[2-(4-methylphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid with MolForge

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Related Compounds

2-[6-fluoro-3-[(2-phenoxyacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67204857
2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67207257
2-[(3R)-6-fluoro-3-[3-(4-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67204841
2-[6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67205486
2-[(3S)-3-[3-(2,6-dichlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67205948
2-[3-[3-(2-chlorophenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67206699
2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67427000
2-[3-[3-(1,3-benzodioxol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67205799
2-[(3S)-6-fluoro-3-[propanoyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67207088
ethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123498838
2-[(3R)-3-(3-phenylpropanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67206539
2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811814

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-fluoro-3-[[2-(4-methylphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The IUPAC name of 2-[(3S)-6-fluoro-3-[[2-(4-methylphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67205261) is 2-[(3S)-6-fluoro-3-[[2-(4-methylphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.
What is the SMILES notation for 2-[(3S)-6-fluoro-3-[[2-(4-methylphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The canonical SMILES for 2-[(3S)-6-fluoro-3-[[2-(4-methylphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(C(=O)O)n1c2c(c3cc(F)ccc31)C[C@@H](NC(=O)COc1ccc(C)cc1)CC2.
What is the InChIKey of 2-[(3S)-6-fluoro-3-[[2-(4-methylphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The InChIKey is LLEGONOSZACBNZ-PBVYKCSPSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-3-21(25(30)31)28-22-10-6-16(26)12-19(22)20-13-17(7-11-23(20)28)27-24(29)14-32-18-8-4-15(2)5-9-18/h4-6,8-10,12,17,21H,3,7,11,13-14H2,1-2H3,(H,27,29)(H,30,31)/t17-,21?/m0/s1.
What are the key properties of 2-[(3S)-6-fluoro-3-[[2-(4-methylphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
2-[(3S)-6-fluoro-3-[[2-(4-methylphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 438.50 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-fluoro-3-[[2-(4-methylphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67205261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).