ethyl 2-methyl-5-(oxane-4-carbonyloxy)-1H-indole-3-carboxylate

C18H21NO5 — CID 71892020

IUPACethyl 2-methyl-5-(oxane-4-carbonyloxy)-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2ccc(OC(=O)C3CCOCC3)cc12
InChIInChI=1S/C18H21NO5/c1-3-23-18(21)16-11(2)19-15-5-4-13(10-14(15)16)24-17(20)12-6-8-22-9-7-12/h4-5,10,12,19H,3,6-9H2,1-2H3
InChIKeyVBRZPAYPPSQWOC-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.99
Rot. Bonds4

About ethyl 2-methyl-5-(oxane-4-carbonyloxy)-1H-indole-3-carboxylate

ethyl 2-methyl-5-(oxane-4-carbonyloxy)-1H-indole-3-carboxylate (PubChem CID 71892020) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 2-methyl-5-(oxane-4-carbonyloxy)-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(oxane-4-carbonyloxy)-1H-indole-3-carboxylate
PubChem CID71892020
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nameethyl 2-methyl-5-(oxane-4-carbonyloxy)-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2ccc(OC(=O)C3CCOCC3)cc12
InChIInChI=1S/C18H21NO5/c1-3-23-18(21)16-11(2)19-15-5-4-13(10-14(15)16)24-17(20)12-6-8-22-9-7-12/h4-5,10,12,19H,3,6-9H2,1-2H3
InChIKeyVBRZPAYPPSQWOC-UHFFFAOYSA-N
XLogP2.99
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-5-(3-piperidin-1-ylpropoxy)-1H-indole-3-carboxylate
CID 127030511
ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate
CID 7942364
ethyl 5-(dimethylamino)-2-methyl-1H-indole-3-carboxylate
CID 12537598
cyclopropylmethyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 54453164
methyl 5-methoxy-2-methyl-1H-indole-3-carboxylate
CID 76852322
(2-methyl-1H-indol-3-yl)-(oxolan-3-yl)methanone
CID 61272785
1-(5-ethoxy-2-methyl-1H-indol-3-yl)-2-methylpropan-1-one
CID 82279192
1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 604823
1-(5-ethoxy-2-methyl-1H-indol-3-yl)-2-(ethylamino)ethanone
CID 98033002
(5-ethyl-2-methyl-1H-indol-3-yl)-piperidin-4-ylmethanone
CID 96678991
[3-(3-ethoxy-3-oxopropyl)phenyl] oxolane-3-carboxylate
CID 175573902
[(1S)-1-phenylethyl] 5-acetyloxy-2-methyl-1H-indole-3-carboxylate
CID 59999368

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(oxane-4-carbonyloxy)-1H-indole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-(oxane-4-carbonyloxy)-1H-indole-3-carboxylate (CID 71892020) is ethyl 2-methyl-5-(oxane-4-carbonyloxy)-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-(oxane-4-carbonyloxy)-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-(oxane-4-carbonyloxy)-1H-indole-3-carboxylate is CCOC(=O)c1c(C)[nH]c2ccc(OC(=O)C3CCOCC3)cc12.
What is the InChIKey of ethyl 2-methyl-5-(oxane-4-carbonyloxy)-1H-indole-3-carboxylate?
The InChIKey is VBRZPAYPPSQWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-3-23-18(21)16-11(2)19-15-5-4-13(10-14(15)16)24-17(20)12-6-8-22-9-7-12/h4-5,10,12,19H,3,6-9H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-(oxane-4-carbonyloxy)-1H-indole-3-carboxylate?
ethyl 2-methyl-5-(oxane-4-carbonyloxy)-1H-indole-3-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(oxane-4-carbonyloxy)-1H-indole-3-carboxylate is sourced from PubChem (CID 71892020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).