[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C26H29ClN2O4 — CID 16564505

IUPAC[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C26H29ClN2O4/c1-16(2)23(28-24(31)18-10-6-8-12-20(18)27)25(32)33-15-17(30)14-22-26(3,4)19-11-7-9-13-21(19)29(22)5/h6-14,16,23H,15H2,1-5H3,(H,28,31)/b22-14+/t23-/m0/s1
InChIKeyMDNULGBMKSSVDB-DZSAKIAFSA-N
MW468.98 g/mol
LogP4.52
Rot. Bonds7

About [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 16564505) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID16564505
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C26H29ClN2O4/c1-16(2)23(28-24(31)18-10-6-8-12-20(18)27)25(32)33-15-17(30)14-22-26(3,4)19-11-7-9-13-21(19)29(22)5/h6-14,16,23H,15H2,1-5H3,(H,28,31)/b22-14+/t23-/m0/s1
InChIKeyMDNULGBMKSSVDB-DZSAKIAFSA-N
XLogP4.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 2484711
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
CID 2425199
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methylbenzoyl)amino]propanoate
CID 42899413
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-ethoxybenzoate
CID 7668993
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
CID 7889710
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7442821
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indole-3-carboxylate
CID 7492880
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55926912
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3281235
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 42901361

Frequently Asked Questions

What is the IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 16564505) is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C.
What is the InChIKey of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is MDNULGBMKSSVDB-DZSAKIAFSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c1-16(2)23(28-24(31)18-10-6-8-12-20(18)27)25(32)33-15-17(30)14-22-26(3,4)19-11-7-9-13-21(19)29(22)5/h6-14,16,23H,15H2,1-5H3,(H,28,31)/b22-14+/t23-/m0/s1.
What are the key properties of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 468.98 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 16564505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).