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

C23H22ClFN2O4 — CID 66811638

IUPAC2-[(3S)-3-[[2-(4-chlorophenoxy)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(C(=O)COc1ccc(Cl)cc1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C23H22ClFN2O4/c1-26(22(28)13-31-17-6-2-14(24)3-7-17)16-5-9-21-19(11-16)18-10-15(25)4-8-20(18)27(21)12-23(29)30/h2-4,6-8,10,16H,5,9,11-13H2,1H3,(H,29,30)/t16-/m0/s1
InChIKeySUZFJNIOUCNFOQ-INIZCTEOSA-N
MW444.89 g/mol
LogP3.91
Rot. Bonds6

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

2-[(3S)-3-[[2-(4-chlorophenoxy)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 66811638) has the molecular formula C23H22ClFN2O4 and a molecular weight of 444.89 g/mol. Its IUPAC name is 2-[(3S)-3-[[2-(4-chlorophenoxy)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[[2-(4-chlorophenoxy)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID66811638
Molecular FormulaC23H22ClFN2O4
Molecular Weight444.89 g/mol
Exact Mass444.13
IUPAC Name2-[(3S)-3-[[2-(4-chlorophenoxy)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCN(C(=O)COc1ccc(Cl)cc1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C23H22ClFN2O4/c1-26(22(28)13-31-17-6-2-14(24)3-7-17)16-5-9-21-19(11-16)18-10-15(25)4-8-20(18)27(21)12-23(29)30/h2-4,6-8,10,16H,5,9,11-13H2,1H3,(H,29,30)/t16-/m0/s1
InChIKeySUZFJNIOUCNFOQ-INIZCTEOSA-N
XLogP3.91
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[(3S)-3-[[2-(4-chlorophenoxy)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid with MolForge

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Related Compounds

2-[3-[[2-(4-chlorophenyl)acetyl]-propylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811899
2-[6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812109
2-[3-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67404797
2-[3-[(5-cyclopropylpyrimidin-2-yl)-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67404597
ethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123604306
ethyl 2-[(3S)-6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123908885
2-[(3S)-3-[ethyl(3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25024058
2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 53468637
2-[(3S)-6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(2-phenoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811559
2-[(3S)-3-[[2-(4-chlorophenyl)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
CID 67426472
2-[3-[1,3-benzoxazol-2-yl(methyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67404502
ethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123498838

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[2-(4-chlorophenoxy)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[[2-(4-chlorophenoxy)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 66811638) is 2-[(3S)-3-[[2-(4-chlorophenoxy)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[[2-(4-chlorophenoxy)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[[2-(4-chlorophenoxy)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is CN(C(=O)COc1ccc(Cl)cc1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[(3S)-3-[[2-(4-chlorophenoxy)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is SUZFJNIOUCNFOQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22ClFN2O4/c1-26(22(28)13-31-17-6-2-14(24)3-7-17)16-5-9-21-19(11-16)18-10-15(25)4-8-20(18)27(21)12-23(29)30/h2-4,6-8,10,16H,5,9,11-13H2,1H3,(H,29,30)/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-[[2-(4-chlorophenoxy)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[(3S)-3-[[2-(4-chlorophenoxy)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 444.89 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[2-(4-chlorophenoxy)acetyl]-methylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 66811638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).