1,3-dimethylindole;propan-2-yl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate

C23H32N4O5 — CID 166106077

IUPAC1,3-dimethylindole;propan-2-yl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate
SMILESCc1cn(C)c2ccccc12.[H]/N=C/C(=O)CCC(NC(=O)CNC(C)=O)C(=O)OC(C)C
InChIInChI=1S/C13H21N3O5.C10H11N/c1-8(2)21-13(20)11(5-4-10(18)6-14)16-12(19)7-15-9(3)17;1-8-7-11(2)10-6-4-3-5-9(8)10/h6,8,11,14H,4-5,7H2,1-3H3,(H,15,17)(H,16,19);3-7H,1-2H3/b14-6+;
InChIKeyPBBKTGNGNSNUMJ-JSSTZBRYSA-N
MW444.53 g/mol
LogP2.04
Rot. Bonds9

About 1,3-dimethylindole;propan-2-yl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate

1,3-dimethylindole;propan-2-yl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate (PubChem CID 166106077) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is 1,3-dimethylindole;propan-2-yl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate.

Molecular Properties

Compound Name1,3-dimethylindole;propan-2-yl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate
PubChem CID166106077
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Name1,3-dimethylindole;propan-2-yl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate
SMILESCc1cn(C)c2ccccc12.[H]/N=C/C(=O)CCC(NC(=O)CNC(C)=O)C(=O)OC(C)C
InChIInChI=1S/C13H21N3O5.C10H11N/c1-8(2)21-13(20)11(5-4-10(18)6-14)16-12(19)7-15-9(3)17;1-8-7-11(2)10-6-4-3-5-9(8)10/h6,8,11,14H,4-5,7H2,1-3H3,(H,15,17)(H,16,19);3-7H,1-2H3/b14-6+;
InChIKeyPBBKTGNGNSNUMJ-JSSTZBRYSA-N
XLogP2.04
TPSA130.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1,3-dimethylindole;propan-2-yl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole
CID 166105944
tert-butyl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole
CID 166105936
propan-2-yl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 166105985
propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate
CID 167015206
tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole
CID 166106059
tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166105961
propan-2-yl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate
CID 166106081
tert-butyl (2S)-2-[[2-[[2-(1-azabicyclo[2.2.2]octane-4-carbonylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 166105939
tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 166105990
propan-2-yl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015808
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methylsulfinyl-2-phenylacetyl]amino]-5-oxohexanoate
CID 167015403
(2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167000065

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylindole;propan-2-yl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate?
The IUPAC name of 1,3-dimethylindole;propan-2-yl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate (CID 166106077) is 1,3-dimethylindole;propan-2-yl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate.
What is the SMILES notation for 1,3-dimethylindole;propan-2-yl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate?
The canonical SMILES for 1,3-dimethylindole;propan-2-yl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate is Cc1cn(C)c2ccccc12.[H]/N=C/C(=O)CCC(NC(=O)CNC(C)=O)C(=O)OC(C)C.
What is the InChIKey of 1,3-dimethylindole;propan-2-yl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate?
The InChIKey is PBBKTGNGNSNUMJ-JSSTZBRYSA-N. The full InChI is InChI=1S/C13H21N3O5.C10H11N/c1-8(2)21-13(20)11(5-4-10(18)6-14)16-12(19)7-15-9(3)17;1-8-7-11(2)10-6-4-3-5-9(8)10/h6,8,11,14H,4-5,7H2,1-3H3,(H,15,17)(H,16,19);3-7H,1-2H3/b14-6+;.
What are the key properties of 1,3-dimethylindole;propan-2-yl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate?
1,3-dimethylindole;propan-2-yl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate has a molecular weight of 444.53 g/mol, XLogP of 2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylindole;propan-2-yl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate is sourced from PubChem (CID 166106077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).