ethyl 2-ethoxycarbonyloxy-3-(2-phenylethynyl)indole-1-carboxylate

C22H19NO5 — CID 10970863

IUPACethyl 2-ethoxycarbonyloxy-3-(2-phenylethynyl)indole-1-carboxylate
SMILESCCOC(=O)Oc1c(C#Cc2ccccc2)c2ccccc2n1C(=O)OCC
InChIInChI=1S/C22H19NO5/c1-3-26-21(24)23-19-13-9-8-12-17(19)18(20(23)28-22(25)27-4-2)15-14-16-10-6-5-7-11-16/h5-13H,3-4H2,1-2H3
InChIKeyPNYNMJZGHUGJPO-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.58
Rot. Bonds3

About ethyl 2-ethoxycarbonyloxy-3-(2-phenylethynyl)indole-1-carboxylate

ethyl 2-ethoxycarbonyloxy-3-(2-phenylethynyl)indole-1-carboxylate (PubChem CID 10970863) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 2-ethoxycarbonyloxy-3-(2-phenylethynyl)indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethoxycarbonyloxy-3-(2-phenylethynyl)indole-1-carboxylate
PubChem CID10970863
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Nameethyl 2-ethoxycarbonyloxy-3-(2-phenylethynyl)indole-1-carboxylate
SMILESCCOC(=O)Oc1c(C#Cc2ccccc2)c2ccccc2n1C(=O)OCC
InChIInChI=1S/C22H19NO5/c1-3-26-21(24)23-19-13-9-8-12-17(19)18(20(23)28-22(25)27-4-2)15-14-16-10-6-5-7-11-16/h5-13H,3-4H2,1-2H3
InChIKeyPNYNMJZGHUGJPO-UHFFFAOYSA-N
XLogP4.58
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 3-amino-2-benzoylindole-1-carboxylate
CID 10638516
ethyl (2-methyl-1-propylindol-3-yl) carbonate
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CID 12604237
ethyl 5-oxo-6H-indolo[3,2-c]isoquinoline-11-carboxylate
CID 11415518
ethyl 2,5-dimethyl-4-(2-phenylethynyl)-1H-pyrrole-3-carboxylate
CID 12554497
(4-ethoxycarbonyloxy-2,3-dimethoxynaphthalen-1-yl) ethyl carbonate
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ethyl 2-carbazol-9-ylprop-2-enoate
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CID 19261667

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxycarbonyloxy-3-(2-phenylethynyl)indole-1-carboxylate?
The IUPAC name of ethyl 2-ethoxycarbonyloxy-3-(2-phenylethynyl)indole-1-carboxylate (CID 10970863) is ethyl 2-ethoxycarbonyloxy-3-(2-phenylethynyl)indole-1-carboxylate.
What is the SMILES notation for ethyl 2-ethoxycarbonyloxy-3-(2-phenylethynyl)indole-1-carboxylate?
The canonical SMILES for ethyl 2-ethoxycarbonyloxy-3-(2-phenylethynyl)indole-1-carboxylate is CCOC(=O)Oc1c(C#Cc2ccccc2)c2ccccc2n1C(=O)OCC.
What is the InChIKey of ethyl 2-ethoxycarbonyloxy-3-(2-phenylethynyl)indole-1-carboxylate?
The InChIKey is PNYNMJZGHUGJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5/c1-3-26-21(24)23-19-13-9-8-12-17(19)18(20(23)28-22(25)27-4-2)15-14-16-10-6-5-7-11-16/h5-13H,3-4H2,1-2H3.
What are the key properties of ethyl 2-ethoxycarbonyloxy-3-(2-phenylethynyl)indole-1-carboxylate?
ethyl 2-ethoxycarbonyloxy-3-(2-phenylethynyl)indole-1-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxycarbonyloxy-3-(2-phenylethynyl)indole-1-carboxylate is sourced from PubChem (CID 10970863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).