dimethyl 5-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C23H24N2O7S — CID 3911654

IUPACdimethyl 5-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)c(C(=O)OC)c1C
InChIInChI=1S/C23H24N2O7S/c1-13-19(22(28)30-2)21(33-20(13)23(29)31-3)25-17(26)12-32-18(27)10-6-7-14-11-24-16-9-5-4-8-15(14)16/h4-5,8-9,11,24H,6-7,10,12H2,1-3H3,(H,25,26)
InChIKeyJANWPDQXPVSOLC-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.62
Rot. Bonds9

About dimethyl 5-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3911654) has the molecular formula C23H24N2O7S and a molecular weight of 472.52 g/mol. Its IUPAC name is dimethyl 5-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID3911654
Molecular FormulaC23H24N2O7S
Molecular Weight472.52 g/mol
Exact Mass472.13
IUPAC Namedimethyl 5-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)c(C(=O)OC)c1C
InChIInChI=1S/C23H24N2O7S/c1-13-19(22(28)30-2)21(33-20(13)23(29)31-3)25-17(26)12-32-18(27)10-6-7-14-11-24-16-9-5-4-8-15(14)16/h4-5,8-9,11,24H,6-7,10,12H2,1-3H3,(H,25,26)
InChIKeyJANWPDQXPVSOLC-UHFFFAOYSA-N
XLogP3.62
TPSA123.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 5-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]benzoate
CID 7662484
[2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2346960
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2475685
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2495066
[2-oxo-2-(propylamino)ethyl] 4-(1H-indol-3-yl)butanoate
CID 4024790
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7958497
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 4175915
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7659140
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7541618
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2434282
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate
CID 3422352

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 3911654) is dimethyl 5-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is JANWPDQXPVSOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7S/c1-13-19(22(28)30-2)21(33-20(13)23(29)31-3)25-17(26)12-32-18(27)10-6-7-14-11-24-16-9-5-4-8-15(14)16/h4-5,8-9,11,24H,6-7,10,12H2,1-3H3,(H,25,26).
What are the key properties of dimethyl 5-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 472.52 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3911654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).