2-[(3S)-8-chloro-6-fluoro-3-[3-(2-methoxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C24H24ClFN2O4 — CID 66811743

IUPAC2-[(3S)-8-chloro-6-fluoro-3-[3-(2-methoxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCOc1ccccc1CCC(=O)N[C@H]1CCc2c(c3cc(F)cc(Cl)c3n2CC(=O)O)C1
InChIInChI=1S/C24H24ClFN2O4/c1-32-21-5-3-2-4-14(21)6-9-22(29)27-16-7-8-20-17(12-16)18-10-15(26)11-19(25)24(18)28(20)13-23(30)31/h2-5,10-11,16H,6-9,12-13H2,1H3,(H,27,29)(H,30,31)/t16-/m0/s1
InChIKeyVSUNNIXMVWPJQS-INIZCTEOSA-N
MW458.92 g/mol
LogP4.13
Rot. Bonds7

About 2-[(3S)-8-chloro-6-fluoro-3-[3-(2-methoxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[(3S)-8-chloro-6-fluoro-3-[3-(2-methoxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 66811743) has the molecular formula C24H24ClFN2O4 and a molecular weight of 458.92 g/mol. Its IUPAC name is 2-[(3S)-8-chloro-6-fluoro-3-[3-(2-methoxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-8-chloro-6-fluoro-3-[3-(2-methoxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID66811743
Molecular FormulaC24H24ClFN2O4
Molecular Weight458.92 g/mol
Exact Mass458.14
IUPAC Name2-[(3S)-8-chloro-6-fluoro-3-[3-(2-methoxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCOc1ccccc1CCC(=O)N[C@H]1CCc2c(c3cc(F)cc(Cl)c3n2CC(=O)O)C1
InChIInChI=1S/C24H24ClFN2O4/c1-32-21-5-3-2-4-14(21)6-9-22(29)27-16-7-8-20-17(12-16)18-10-15(26)11-19(25)24(18)28(20)13-23(30)31/h2-5,10-11,16H,6-9,12-13H2,1H3,(H,27,29)(H,30,31)/t16-/m0/s1
InChIKeyVSUNNIXMVWPJQS-INIZCTEOSA-N
XLogP4.13
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-8-chloro-6-fluoro-3-[3-(2-methoxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3S)-8-chloro-6-fluoro-3-[3-(2-methoxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 66811743) is 2-[(3S)-8-chloro-6-fluoro-3-[3-(2-methoxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-8-chloro-6-fluoro-3-[3-(2-methoxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3S)-8-chloro-6-fluoro-3-[3-(2-methoxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is COc1ccccc1CCC(=O)N[C@H]1CCc2c(c3cc(F)cc(Cl)c3n2CC(=O)O)C1.
What is the InChIKey of 2-[(3S)-8-chloro-6-fluoro-3-[3-(2-methoxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is VSUNNIXMVWPJQS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24ClFN2O4/c1-32-21-5-3-2-4-14(21)6-9-22(29)27-16-7-8-20-17(12-16)18-10-15(26)11-19(25)24(18)28(20)13-23(30)31/h2-5,10-11,16H,6-9,12-13H2,1H3,(H,27,29)(H,30,31)/t16-/m0/s1.
What are the key properties of 2-[(3S)-8-chloro-6-fluoro-3-[3-(2-methoxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3S)-8-chloro-6-fluoro-3-[3-(2-methoxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 458.92 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-8-chloro-6-fluoro-3-[3-(2-methoxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 66811743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).