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

C22H23FN2O5 — CID 71154840

IUPAC(2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethoxyphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid
SMILESCOc1cc(-c2ccc3c(c2)CCN3)c(OC)cc1/C=C(/F)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C22H23FN2O5/c1-12(22(27)28)25-21(26)17(23)9-15-10-20(30-3)16(11-19(15)29-2)13-4-5-18-14(8-13)6-7-24-18/h4-5,8-12,24H,6-7H2,1-3H3,(H,25,26)(H,27,28)/b17-9+/t12-/m1/s1
InChIKeyMIFQCXAZZHDJLF-UDPFGDFPSA-N
MW414.43 g/mol
LogP3.24
Rot. Bonds7

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

(2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethoxyphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid (PubChem CID 71154840) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethoxyphenyl]-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-dimethoxyphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid
PubChem CID71154840
Molecular FormulaC22H23FN2O5
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name(2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethoxyphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid
SMILESCOc1cc(-c2ccc3c(c2)CCN3)c(OC)cc1/C=C(/F)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C22H23FN2O5/c1-12(22(27)28)25-21(26)17(23)9-15-10-20(30-3)16(11-19(15)29-2)13-4-5-18-14(8-13)6-7-24-18/h4-5,8-12,24H,6-7H2,1-3H3,(H,25,26)(H,27,28)/b17-9+/t12-/m1/s1
InChIKeyMIFQCXAZZHDJLF-UDPFGDFPSA-N
XLogP3.24
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethylphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid
CID 71154757
3-(2,3-dihydro-1H-indol-5-yl)-4-methoxybenzoic acid
CID 82039141
(2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid
CID 91472211
(2S)-2-(1,2,3,4-tetrahydroquinoline-6-carbonylamino)propanoic acid
CID 78967710
methyl 2-(2,3-dihydro-1H-indole-5-carbonylamino)propanoate
CID 60780386
6-(5-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroquinoline
CID 55079489
2-(2,3-dihydro-1H-indol-5-yl)benzoic acid
CID 82039135
N-(2,3-dihydro-1H-indol-5-yl)-3-hydroxy-4-methoxybenzamide
CID 79735171
2,3-dihydro-1H-indol-5-yl-(3,4-dimethoxyphenyl)methanone
CID 116554163
N-(4-hydroxybutan-2-yl)-2,3-dihydro-1H-indole-5-carboxamide
CID 83177553
(2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-3-methylpentanoic acid
CID 61174014
6-methoxy-7-phenyl-1,2,3,4-tetrahydroquinoline
CID 23078397

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethoxyphenyl]-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-dimethoxyphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid (CID 71154840) is (2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethoxyphenyl]-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-dimethoxyphenyl]-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-dimethoxyphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid is COc1cc(-c2ccc3c(c2)CCN3)c(OC)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-dimethoxyphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid?
The InChIKey is MIFQCXAZZHDJLF-UDPFGDFPSA-N. The full InChI is InChI=1S/C22H23FN2O5/c1-12(22(27)28)25-21(26)17(23)9-15-10-20(30-3)16(11-19(15)29-2)13-4-5-18-14(8-13)6-7-24-18/h4-5,8-12,24H,6-7H2,1-3H3,(H,25,26)(H,27,28)/b17-9+/t12-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethoxyphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid?
(2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethoxyphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid has a molecular weight of 414.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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-dimethoxyphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 71154840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).