methyl 2-(1-deuterio-2-methylidenebutoxy)-1H-indole-3-carboxylate

C15H17NO3 — CID 87501585

IUPACmethyl 2-(1-deuterio-2-methylidenebutoxy)-1H-indole-3-carboxylate
SMILES[2H]C(Oc1[nH]c2ccccc2c1C(=O)OC)C(=C)CC
InChIInChI=1S/C15H17NO3/c1-4-10(2)9-19-14-13(15(17)18-3)11-7-5-6-8-12(11)16-14/h5-8,16H,2,4,9H2,1,3H3/i9D
InChIKeyJYZXIUBNWMGXHF-QOWOAITPSA-N
MW260.31 g/mol
LogP3.30
Rot. Bonds5

About methyl 2-(1-deuterio-2-methylidenebutoxy)-1H-indole-3-carboxylate

methyl 2-(1-deuterio-2-methylidenebutoxy)-1H-indole-3-carboxylate (PubChem CID 87501585) has the molecular formula C15H17NO3 and a molecular weight of 260.31 g/mol. Its IUPAC name is methyl 2-(1-deuterio-2-methylidenebutoxy)-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-deuterio-2-methylidenebutoxy)-1H-indole-3-carboxylate
PubChem CID87501585
Molecular FormulaC15H17NO3
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Namemethyl 2-(1-deuterio-2-methylidenebutoxy)-1H-indole-3-carboxylate
SMILES[2H]C(Oc1[nH]c2ccccc2c1C(=O)OC)C(=C)CC
InChIInChI=1S/C15H17NO3/c1-4-10(2)9-19-14-13(15(17)18-3)11-7-5-6-8-12(11)16-14/h5-8,16H,2,4,9H2,1,3H3/i9D
InChIKeyJYZXIUBNWMGXHF-QOWOAITPSA-N
XLogP3.30
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-propanoyl-1H-indole-2-carboxylate
CID 23245117
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
methyl 2-methylsulfanyl-1H-indole-3-carboxylate
CID 11481434
benzyl 2-prop-2-enoxy-1H-indole-3-carboxylate
CID 68573887
1-(2-hydroxy-1H-indol-3-yl)propan-1-one
CID 15650287
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
methyl 2-thiophen-3-yl-1H-indole-3-carboxylate
CID 57412548
ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606
ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate
CID 13166911
13-methoxycarbonyl-11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2-carboxylic acid
CID 74052599
methyl 2-(2-phenylmethoxyethyl)-1H-indole-3-carboxylate
CID 24988540
ethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate
CID 159808887

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-deuterio-2-methylidenebutoxy)-1H-indole-3-carboxylate?
The IUPAC name of methyl 2-(1-deuterio-2-methylidenebutoxy)-1H-indole-3-carboxylate (CID 87501585) is methyl 2-(1-deuterio-2-methylidenebutoxy)-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 2-(1-deuterio-2-methylidenebutoxy)-1H-indole-3-carboxylate?
The canonical SMILES for methyl 2-(1-deuterio-2-methylidenebutoxy)-1H-indole-3-carboxylate is [2H]C(Oc1[nH]c2ccccc2c1C(=O)OC)C(=C)CC.
What is the InChIKey of methyl 2-(1-deuterio-2-methylidenebutoxy)-1H-indole-3-carboxylate?
The InChIKey is JYZXIUBNWMGXHF-QOWOAITPSA-N. The full InChI is InChI=1S/C15H17NO3/c1-4-10(2)9-19-14-13(15(17)18-3)11-7-5-6-8-12(11)16-14/h5-8,16H,2,4,9H2,1,3H3/i9D.
What are the key properties of methyl 2-(1-deuterio-2-methylidenebutoxy)-1H-indole-3-carboxylate?
methyl 2-(1-deuterio-2-methylidenebutoxy)-1H-indole-3-carboxylate has a molecular weight of 260.31 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-deuterio-2-methylidenebutoxy)-1H-indole-3-carboxylate is sourced from PubChem (CID 87501585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).