dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enylpropanedioate

C23H29NO6 — CID 164946678

IUPACdimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(Cc1c(C)n(C(=O)OC(C)(C)C)c2ccccc12)(C(=O)OC)C(=O)OC
InChIInChI=1S/C23H29NO6/c1-8-13-23(19(25)28-6,20(26)29-7)14-17-15(2)24(21(27)30-22(3,4)5)18-12-10-9-11-16(17)18/h8-12H,1,13-14H2,2-7H3
InChIKeyVQJBZVFHBQAIGG-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.18
Rot. Bonds6

About dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enylpropanedioate

dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enylpropanedioate (PubChem CID 164946678) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enylpropanedioate
PubChem CID164946678
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Namedimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(Cc1c(C)n(C(=O)OC(C)(C)C)c2ccccc12)(C(=O)OC)C(=O)OC
InChIInChI=1S/C23H29NO6/c1-8-13-23(19(25)28-6,20(26)29-7)14-17-15(2)24(21(27)30-22(3,4)5)18-12-10-9-11-16(17)18/h8-12H,1,13-14H2,2-7H3
InChIKeyVQJBZVFHBQAIGG-UHFFFAOYSA-N
XLogP4.18
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enylpropanedioate with MolForge

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Related Compounds

3-(4-{1-[(tert-butoxy)carbonyl]-1H-indol-2-yl}phenyl)propanoic acid
CID 25190808
(S)-tert-butyl 2-(3,5-dimethylphenyl)-5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-3-(1-hydroxypropan-2-yl)-1H-indole-1-carboxylate
CID 53323237
tert-butyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-1-carboxylate
CID 42601249
9-O-tert-butyl 3-O-ethyl (2R,3R,4S)-3-cyano-4-(2-oxoethyl)-2-phenyl-2,4-dihydro-1H-carbazole-3,9-dicarboxylate
CID 156019716
dimethyl 10-[(E)-2-nitrovinyl]-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate
CID 6474609
4-(1methyl-2-phenyl-1H-indol-3-yl)-3-cyclohexene-1,1-dicarboxylic acid
CID 13409284
4-(1-Ethyl-2-phenylindol-3-yl)cyclohex-3-ene-1,1-dicarboxylic acid
CID 13409291
4-(1-methyl-2-phenyl-1H-indol-3-yl)cyclohexane-1,1-dicarboxylic acid
CID 13409293
1-Methoxycarbonyl-4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid
CID 13409297
5-(2-Hexylindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 49800286
methyl 3,9-dibutyl-1-methyl-4H-pyrido[3,4-b]indole-3-carboxylate
CID 44248615
Dimethyl 2-[(5-fluoro-1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate
CID 101402230

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enylpropanedioate (CID 164946678) is dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enylpropanedioate is C=CCC(Cc1c(C)n(C(=O)OC(C)(C)C)c2ccccc12)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enylpropanedioate?
The InChIKey is VQJBZVFHBQAIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-8-13-23(19(25)28-6,20(26)29-7)14-17-15(2)24(21(27)30-22(3,4)5)18-12-10-9-11-16(17)18/h8-12H,1,13-14H2,2-7H3.
What are the key properties of dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enylpropanedioate has a molecular weight of 415.49 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 164946678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).