2-[(3R)-3-(3,3-diphenylpropanoylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C29H27FN2O3 — CID 71459331

IUPAC2-[(3R)-3-(3,3-diphenylpropanoylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)ccc31)C[C@H](NC(=O)CC(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C29H27FN2O3/c30-21-11-13-26-24(15-21)25-16-22(12-14-27(25)32(26)18-29(34)35)31-28(33)17-23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-11,13,15,22-23H,12,14,16-18H2,(H,31,33)(H,34,35)/t22-/m1/s1
InChIKeyALBKAOWBUCIGIR-JOCHJYFZSA-N
MW470.54 g/mol
LogP5.06
Rot. Bonds7

About 2-[(3R)-3-(3,3-diphenylpropanoylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[(3R)-3-(3,3-diphenylpropanoylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 71459331) has the molecular formula C29H27FN2O3 and a molecular weight of 470.54 g/mol. Its IUPAC name is 2-[(3R)-3-(3,3-diphenylpropanoylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-(3,3-diphenylpropanoylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID71459331
Molecular FormulaC29H27FN2O3
Molecular Weight470.54 g/mol
Exact Mass470.20
IUPAC Name2-[(3R)-3-(3,3-diphenylpropanoylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)ccc31)C[C@H](NC(=O)CC(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C29H27FN2O3/c30-21-11-13-26-24(15-21)25-16-22(12-14-27(25)32(26)18-29(34)35)31-28(33)17-23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-11,13,15,22-23H,12,14,16-18H2,(H,31,33)(H,34,35)/t22-/m1/s1
InChIKeyALBKAOWBUCIGIR-JOCHJYFZSA-N
XLogP5.06
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3R)-3-(3,3-diphenylpropanoylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3R)-3-(3,3-diphenylpropanoylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 71459331) is 2-[(3R)-3-(3,3-diphenylpropanoylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-(3,3-diphenylpropanoylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3R)-3-(3,3-diphenylpropanoylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is O=C(O)Cn1c2c(c3cc(F)ccc31)C[C@H](NC(=O)CC(c1ccccc1)c1ccccc1)CC2.
What is the InChIKey of 2-[(3R)-3-(3,3-diphenylpropanoylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is ALBKAOWBUCIGIR-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H27FN2O3/c30-21-11-13-26-24(15-21)25-16-22(12-14-27(25)32(26)18-29(34)35)31-28(33)17-23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-11,13,15,22-23H,12,14,16-18H2,(H,31,33)(H,34,35)/t22-/m1/s1.
What are the key properties of 2-[(3R)-3-(3,3-diphenylpropanoylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3R)-3-(3,3-diphenylpropanoylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 470.54 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(3,3-diphenylpropanoylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 71459331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).