ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate

C14H13Cl2NO4 — CID 170874265

IUPACethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1C1OCCO1
InChIInChI=1S/C14H13Cl2NO4/c1-2-19-13(18)12-11(14-20-3-4-21-14)10-8(16)5-7(15)6-9(10)17-12/h5-6,14,17H,2-4H2,1H3
InChIKeyAAPONWSUEXNGCH-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.70
Rot. Bonds3

About ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate

ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate (PubChem CID 170874265) has the molecular formula C14H13Cl2NO4 and a molecular weight of 330.17 g/mol. Its IUPAC name is ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate
PubChem CID170874265
Molecular FormulaC14H13Cl2NO4
Molecular Weight330.17 g/mol
Exact Mass329.02
IUPAC Nameethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1C1OCCO1
InChIInChI=1S/C14H13Cl2NO4/c1-2-19-13(18)12-11(14-20-3-4-21-14)10-8(16)5-7(15)6-9(10)17-12/h5-6,14,17H,2-4H2,1H3
InChIKeyAAPONWSUEXNGCH-UHFFFAOYSA-N
XLogP3.70
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate (CID 170874265) is ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1C1OCCO1.
What is the InChIKey of ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate?
The InChIKey is AAPONWSUEXNGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO4/c1-2-19-13(18)12-11(14-20-3-4-21-14)10-8(16)5-7(15)6-9(10)17-12/h5-6,14,17H,2-4H2,1H3.
What are the key properties of ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate?
ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate has a molecular weight of 330.17 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate is sourced from PubChem (CID 170874265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).