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

C24H25FN2O3 — CID 66812264

IUPAC2-[6-fluoro-3-[3-(2-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCc1ccccc1CCC(=O)NC1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C24H25FN2O3/c1-15-4-2-3-5-16(15)6-11-23(28)26-18-8-10-22-20(13-18)19-12-17(25)7-9-21(19)27(22)14-24(29)30/h2-5,7,9,12,18H,6,8,10-11,13-14H2,1H3,(H,26,28)(H,29,30)
InChIKeyQESJVXHCHVZWSL-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.78
Rot. Bonds6

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

2-[6-fluoro-3-[3-(2-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 66812264) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-[6-fluoro-3-[3-(2-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-3-[3-(2-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID66812264
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name2-[6-fluoro-3-[3-(2-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCc1ccccc1CCC(=O)NC1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C24H25FN2O3/c1-15-4-2-3-5-16(15)6-11-23(28)26-18-8-10-22-20(13-18)19-12-17(25)7-9-21(19)27(22)14-24(29)30/h2-5,7,9,12,18H,6,8,10-11,13-14H2,1H3,(H,26,28)(H,29,30)
InChIKeyQESJVXHCHVZWSL-UHFFFAOYSA-N
XLogP3.78
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.78
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-[6-fluoro-3-[3-(2-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-3-[3-(2-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 66812264) is 2-[6-fluoro-3-[3-(2-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-3-[3-(2-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-3-[3-(2-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is Cc1ccccc1CCC(=O)NC1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[6-fluoro-3-[3-(2-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is QESJVXHCHVZWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-15-4-2-3-5-16(15)6-11-23(28)26-18-8-10-22-20(13-18)19-12-17(25)7-9-21(19)27(22)14-24(29)30/h2-5,7,9,12,18H,6,8,10-11,13-14H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 2-[6-fluoro-3-[3-(2-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[6-fluoro-3-[3-(2-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 408.47 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-[3-(2-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 66812264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).