1-O-tert-butyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-(1H-indol-3-ylmethyl)propanedioate

C22H27NO6 — CID 132525702

IUPAC1-O-tert-butyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-(1H-indol-3-ylmethyl)propanedioate
SMILESC=C(C)C(=O)OCCOC(=O)C(Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO6/c1-14(2)19(24)27-10-11-28-20(25)17(21(26)29-22(3,4)5)12-15-13-23-18-9-7-6-8-16(15)18/h6-9,13,17,23H,1,10-12H2,2-5H3
InChIKeyVTIFAEYLBLHDCV-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.33
Rot. Bonds8

About 1-O-tert-butyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-(1H-indol-3-ylmethyl)propanedioate

1-O-tert-butyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-(1H-indol-3-ylmethyl)propanedioate (PubChem CID 132525702) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-(1H-indol-3-ylmethyl)propanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-(1H-indol-3-ylmethyl)propanedioate
PubChem CID132525702
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name1-O-tert-butyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-(1H-indol-3-ylmethyl)propanedioate
SMILESC=C(C)C(=O)OCCOC(=O)C(Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO6/c1-14(2)19(24)27-10-11-28-20(25)17(21(26)29-22(3,4)5)12-15-13-23-18-9-7-6-8-16(15)18/h6-9,13,17,23H,1,10-12H2,2-5H3
InChIKeyVTIFAEYLBLHDCV-UHFFFAOYSA-N
XLogP3.33
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate
CID 150349077
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
tert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate
CID 25135384
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate
CID 54512148
tert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
CID 175532878
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 11384252
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
tert-butyl (5S)-3,5-diamino-6-(1H-indol-3-yl)-3-methyl-2-(methylamino)-4-oxohexanoate
CID 67665355
tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 10387527
3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 22597671
(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-methylprop-2-enamide
CID 175865098

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-(1H-indol-3-ylmethyl)propanedioate?
The IUPAC name of 1-O-tert-butyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-(1H-indol-3-ylmethyl)propanedioate (CID 132525702) is 1-O-tert-butyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-(1H-indol-3-ylmethyl)propanedioate.
What is the SMILES notation for 1-O-tert-butyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-(1H-indol-3-ylmethyl)propanedioate?
The canonical SMILES for 1-O-tert-butyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-(1H-indol-3-ylmethyl)propanedioate is C=C(C)C(=O)OCCOC(=O)C(Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-(1H-indol-3-ylmethyl)propanedioate?
The InChIKey is VTIFAEYLBLHDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-14(2)19(24)27-10-11-28-20(25)17(21(26)29-22(3,4)5)12-15-13-23-18-9-7-6-8-16(15)18/h6-9,13,17,23H,1,10-12H2,2-5H3.
What are the key properties of 1-O-tert-butyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-(1H-indol-3-ylmethyl)propanedioate?
1-O-tert-butyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-(1H-indol-3-ylmethyl)propanedioate has a molecular weight of 401.46 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-(1H-indol-3-ylmethyl)propanedioate is sourced from PubChem (CID 132525702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).