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

C23H23FN2O5 — CID 66811814

IUPAC2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCOc1ccccc1OCC(=O)N[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C23H23FN2O5/c1-30-20-4-2-3-5-21(20)31-13-22(27)25-15-7-9-19-17(11-15)16-10-14(24)6-8-18(16)26(19)12-23(28)29/h2-6,8,10,15H,7,9,11-13H2,1H3,(H,25,27)(H,28,29)/t15-/m0/s1
InChIKeyOJZGKILYSGVUNU-HNNXBMFYSA-N
MW426.44 g/mol
LogP2.93
Rot. Bonds7

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

2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 66811814) has the molecular formula C23H23FN2O5 and a molecular weight of 426.44 g/mol. Its IUPAC name is 2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID66811814
Molecular FormulaC23H23FN2O5
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCOc1ccccc1OCC(=O)N[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C23H23FN2O5/c1-30-20-4-2-3-5-21(20)31-13-22(27)25-15-7-9-19-17(11-15)16-10-14(24)6-8-18(16)26(19)12-23(28)29/h2-6,8,10,15H,7,9,11-13H2,1H3,(H,25,27)(H,28,29)/t15-/m0/s1
InChIKeyOJZGKILYSGVUNU-HNNXBMFYSA-N
XLogP2.93
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.93
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)-6-fluoro-3-[[2-(2-methoxyphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 66811814) is 2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is COc1ccccc1OCC(=O)N[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is OJZGKILYSGVUNU-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23FN2O5/c1-30-20-4-2-3-5-21(20)31-13-22(27)25-15-7-9-19-17(11-15)16-10-14(24)6-8-18(16)26(19)12-23(28)29/h2-6,8,10,15H,7,9,11-13H2,1H3,(H,25,27)(H,28,29)/t15-/m0/s1.
What are the key properties of 2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 426.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 66811814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).