(2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethylphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid

C22H23FN2O3 — CID 71154757

IUPAC(2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethylphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid
SMILESCc1cc(-c2ccc3c(c2)CCN3)c(C)cc1/C=C(/F)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C22H23FN2O3/c1-12-9-18(15-4-5-20-16(10-15)6-7-24-20)13(2)8-17(12)11-19(23)21(26)25-14(3)22(27)28/h4-5,8-11,14,24H,6-7H2,1-3H3,(H,25,26)(H,27,28)/b19-11+/t14-/m1/s1
InChIKeyNCFGYDJRPOTMMB-HIPSJFSSSA-N
MW382.44 g/mol
LogP3.84
Rot. Bonds5

About (2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethylphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid

(2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethylphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid (PubChem CID 71154757) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethylphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethylphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid
PubChem CID71154757
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name(2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethylphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid
SMILESCc1cc(-c2ccc3c(c2)CCN3)c(C)cc1/C=C(/F)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C22H23FN2O3/c1-12-9-18(15-4-5-20-16(10-15)6-7-24-20)13(2)8-17(12)11-19(23)21(26)25-14(3)22(27)28/h4-5,8-11,14,24H,6-7H2,1-3H3,(H,25,26)(H,27,28)/b19-11+/t14-/m1/s1
InChIKeyNCFGYDJRPOTMMB-HIPSJFSSSA-N
XLogP3.84
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethoxyphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid
CID 71154840
(2S)-2-(1,2,3,4-tetrahydroquinoline-6-carbonylamino)propanoic acid
CID 78967710
2-(2,3-dihydro-1H-indol-5-yl)benzoic acid
CID 82039135
(E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031138
(E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031522
6-(2,4-dimethylphenyl)-1,2,3,4-tetrahydroquinoline
CID 62502822
(E)-3-[2,5-dimethyl-4-(1H-pyrrol-3-yl)phenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031511
5-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-indole
CID 106878936
(E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]prop-2-enoic acid
CID 59031612
3-(2,3-dihydro-1H-indol-5-yl)-4-methoxybenzoic acid
CID 82039141
5-(2-methylthiophen-3-yl)-2,3-dihydro-1H-indole
CID 102834212
1-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]cyclopropane-1-carboxylic acid
CID 82039142

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethylphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethylphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid (CID 71154757) is (2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethylphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethylphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethylphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid is Cc1cc(-c2ccc3c(c2)CCN3)c(C)cc1/C=C(/F)C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethylphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid?
The InChIKey is NCFGYDJRPOTMMB-HIPSJFSSSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-12-9-18(15-4-5-20-16(10-15)6-7-24-20)13(2)8-17(12)11-19(23)21(26)25-14(3)22(27)28/h4-5,8-11,14,24H,6-7H2,1-3H3,(H,25,26)(H,27,28)/b19-11+/t14-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethylphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid?
(2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethylphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid has a molecular weight of 382.44 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethylphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 71154757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).