2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C25H27FN2O5 — CID 66811714

IUPAC2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCOc1ccc(CCC(=O)N[C@H]2CCc3c(c4cc(F)ccc4n3CC(=O)O)C2)c(OC)c1
InChIInChI=1S/C25H27FN2O5/c1-32-18-7-3-15(23(13-18)33-2)4-10-24(29)27-17-6-9-22-20(12-17)19-11-16(26)5-8-21(19)28(22)14-25(30)31/h3,5,7-8,11,13,17H,4,6,9-10,12,14H2,1-2H3,(H,27,29)(H,30,31)/t17-/m0/s1
InChIKeyQZFMAFIZWDGLMY-KRWDZBQOSA-N
MW454.50 g/mol
LogP3.49
Rot. Bonds8

About 2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 66811714) has the molecular formula C25H27FN2O5 and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID66811714
Molecular FormulaC25H27FN2O5
Molecular Weight454.50 g/mol
Exact Mass454.19
IUPAC Name2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCOc1ccc(CCC(=O)N[C@H]2CCc3c(c4cc(F)ccc4n3CC(=O)O)C2)c(OC)c1
InChIInChI=1S/C25H27FN2O5/c1-32-18-7-3-15(23(13-18)33-2)4-10-24(29)27-17-6-9-22-20(12-17)19-11-16(26)5-8-21(19)28(22)14-25(30)31/h3,5,7-8,11,13,17H,4,6,9-10,12,14H2,1-2H3,(H,27,29)(H,30,31)/t17-/m0/s1
InChIKeyQZFMAFIZWDGLMY-KRWDZBQOSA-N
XLogP3.49
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 66811714) is 2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is COc1ccc(CCC(=O)N[C@H]2CCc3c(c4cc(F)ccc4n3CC(=O)O)C2)c(OC)c1.
What is the InChIKey of 2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is QZFMAFIZWDGLMY-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-32-18-7-3-15(23(13-18)33-2)4-10-24(29)27-17-6-9-22-20(12-17)19-11-16(26)5-8-21(19)28(22)14-25(30)31/h3,5,7-8,11,13,17H,4,6,9-10,12,14H2,1-2H3,(H,27,29)(H,30,31)/t17-/m0/s1.
What are the key properties of 2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 454.50 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[3-(2,4-dimethoxyphenyl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 66811714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).