(2S)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-(1-methylindol-3-yl)propanoic acid

C22H19N3O3 — CID 67130625

IUPAC(2S)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
SMILESCn1cc(C[C@H](NC(=O)/C=C/c2cccc(C#N)c2)C(=O)O)c2ccccc21
InChIInChI=1S/C22H19N3O3/c1-25-14-17(18-7-2-3-8-20(18)25)12-19(22(27)28)24-21(26)10-9-15-5-4-6-16(11-15)13-23/h2-11,14,19H,12H2,1H3,(H,24,26)(H,27,28)/b10-9+/t19-/m0/s1
InChIKeyIOWVASXETSRCIM-YXBWYFRISA-N
MW373.41 g/mol
LogP2.88
Rot. Bonds6

About (2S)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-(1-methylindol-3-yl)propanoic acid

(2S)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-(1-methylindol-3-yl)propanoic acid (PubChem CID 67130625) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-(1-methylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
PubChem CID67130625
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name(2S)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
SMILESCn1cc(C[C@H](NC(=O)/C=C/c2cccc(C#N)c2)C(=O)O)c2ccccc21
InChIInChI=1S/C22H19N3O3/c1-25-14-17(18-7-2-3-8-20(18)25)12-19(22(27)28)24-21(26)10-9-15-5-4-6-16(11-15)13-23/h2-11,14,19H,12H2,1H3,(H,24,26)(H,27,28)/b10-9+/t19-/m0/s1
InChIKeyIOWVASXETSRCIM-YXBWYFRISA-N
XLogP2.88
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562763
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid
CID 43469811
(2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107820961
(2R)-2-[(2-aminoacetyl)amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483330
methyl (2S)-3-(1-methylindol-3-yl)-2-[3-(4-phenoxyphenyl)prop-2-enoylamino]propanoate
CID 86655459
(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 126483278
(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981033
fermium;(2S)-3-(1-methylindol-3-yl)-2-(oxomethylamino)propanoic acid
CID 168915547

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-(1-methylindol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-(1-methylindol-3-yl)propanoic acid (CID 67130625) is (2S)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-(1-methylindol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-(1-methylindol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-(1-methylindol-3-yl)propanoic acid is Cn1cc(C[C@H](NC(=O)/C=C/c2cccc(C#N)c2)C(=O)O)c2ccccc21.
What is the InChIKey of (2S)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-(1-methylindol-3-yl)propanoic acid?
The InChIKey is IOWVASXETSRCIM-YXBWYFRISA-N. The full InChI is InChI=1S/C22H19N3O3/c1-25-14-17(18-7-2-3-8-20(18)25)12-19(22(27)28)24-21(26)10-9-15-5-4-6-16(11-15)13-23/h2-11,14,19H,12H2,1H3,(H,24,26)(H,27,28)/b10-9+/t19-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-(1-methylindol-3-yl)propanoic acid?
(2S)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-(1-methylindol-3-yl)propanoic acid has a molecular weight of 373.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-(1-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 67130625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).