2-[(3S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C23H23ClFN3O3 — CID 66811656

IUPAC2-[(3S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(C(=O)NCc1ccccc1Cl)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C23H23ClFN3O3/c1-27(23(31)26-12-14-4-2-3-5-19(14)24)16-7-9-21-18(11-16)17-10-15(25)6-8-20(17)28(21)13-22(29)30/h2-6,8,10,16H,7,9,11-13H2,1H3,(H,26,31)(H,29,30)/t16-/m0/s1
InChIKeyJWLFNLXYKJSOML-INIZCTEOSA-N
MW443.91 g/mol
LogP4.22
Rot. Bonds5

About 2-[(3S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[(3S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 66811656) has the molecular formula C23H23ClFN3O3 and a molecular weight of 443.91 g/mol. Its IUPAC name is 2-[(3S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID66811656
Molecular FormulaC23H23ClFN3O3
Molecular Weight443.91 g/mol
Exact Mass443.14
IUPAC Name2-[(3S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(C(=O)NCc1ccccc1Cl)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C23H23ClFN3O3/c1-27(23(31)26-12-14-4-2-3-5-19(14)24)16-7-9-21-18(11-16)17-10-15(25)6-8-20(17)28(21)13-22(29)30/h2-6,8,10,16H,7,9,11-13H2,1H3,(H,26,31)(H,29,30)/t16-/m0/s1
InChIKeyJWLFNLXYKJSOML-INIZCTEOSA-N
XLogP4.22
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.22
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-[(3S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 66811656) is 2-[(3S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is CN(C(=O)NCc1ccccc1Cl)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[(3S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is JWLFNLXYKJSOML-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23ClFN3O3/c1-27(23(31)26-12-14-4-2-3-5-19(14)24)16-7-9-21-18(11-16)17-10-15(25)6-8-20(17)28(21)13-22(29)30/h2-6,8,10,16H,7,9,11-13H2,1H3,(H,26,31)(H,29,30)/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 443.91 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 66811656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).