(2S)-2-[[(E,1S)-1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]amino]-3-methylbutanamide

C20H27N3O2 — CID 67773013

IUPAC(2S)-2-[[(E,1S)-1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](N[C@H](/C=C/C(=O)N1CCc2ccccc21)C1CC1)C(N)=O
InChIInChI=1S/C20H27N3O2/c1-13(2)19(20(21)25)22-16(14-7-8-14)9-10-18(24)23-12-11-15-5-3-4-6-17(15)23/h3-6,9-10,13-14,16,19,22H,7-8,11-12H2,1-2H3,(H2,21,25)/b10-9+/t16-,19+/m1/s1
InChIKeyCDRGSOLIRVUKMR-HBTVWZBFSA-N
MW341.46 g/mol
LogP2.01
Rot. Bonds7

About (2S)-2-[[(E,1S)-1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]amino]-3-methylbutanamide

(2S)-2-[[(E,1S)-1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]amino]-3-methylbutanamide (PubChem CID 67773013) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (2S)-2-[[(E,1S)-1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(E,1S)-1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]amino]-3-methylbutanamide
PubChem CID67773013
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name(2S)-2-[[(E,1S)-1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](N[C@H](/C=C/C(=O)N1CCc2ccccc21)C1CC1)C(N)=O
InChIInChI=1S/C20H27N3O2/c1-13(2)19(20(21)25)22-16(14-7-8-14)9-10-18(24)23-12-11-15-5-3-4-6-17(15)23/h3-6,9-10,13-14,16,19,22H,7-8,11-12H2,1-2H3,(H2,21,25)/b10-9+/t16-,19+/m1/s1
InChIKeyCDRGSOLIRVUKMR-HBTVWZBFSA-N
XLogP2.01
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]-3-methylbutanamide
CID 77352381
(2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid
CID 67772748
(E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione
CID 158965671
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide
CID 110348935
N-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide
CID 140583718
(2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide
CID 67772432
(E)-1-(2,3-dihydroindol-1-yl)-3-phenylprop-2-en-1-one
CID 708145
(2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide
CID 67772918
2-amino-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 20806588
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]methanesulfonamide
CID 110348973
(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide
CID 140583622
1-cyclohexyl-3-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]urea
CID 92881427

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E,1S)-1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(E,1S)-1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]amino]-3-methylbutanamide (CID 67773013) is (2S)-2-[[(E,1S)-1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(E,1S)-1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(E,1S)-1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]amino]-3-methylbutanamide is CC(C)[C@H](N[C@H](/C=C/C(=O)N1CCc2ccccc21)C1CC1)C(N)=O.
What is the InChIKey of (2S)-2-[[(E,1S)-1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]amino]-3-methylbutanamide?
The InChIKey is CDRGSOLIRVUKMR-HBTVWZBFSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-13(2)19(20(21)25)22-16(14-7-8-14)9-10-18(24)23-12-11-15-5-3-4-6-17(15)23/h3-6,9-10,13-14,16,19,22H,7-8,11-12H2,1-2H3,(H2,21,25)/b10-9+/t16-,19+/m1/s1.
What are the key properties of (2S)-2-[[(E,1S)-1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]amino]-3-methylbutanamide?
(2S)-2-[[(E,1S)-1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]amino]-3-methylbutanamide has a molecular weight of 341.46 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E,1S)-1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]amino]-3-methylbutanamide is sourced from PubChem (CID 67773013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).