ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenylmethoxyindole-2-carboxylate

C26H22ClNO5 — CID 15433189

IUPACethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenylmethoxyindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C26H22ClNO5/c1-2-30-26(29)23-11-18-10-20(31-15-17-6-4-3-5-7-17)8-9-22(18)28(23)14-19-12-24-25(13-21(19)27)33-16-32-24/h3-13H,2,14-16H2,1H3
InChIKeyBHXPJUFRRYZJHR-UHFFFAOYSA-N
MW463.92 g/mol
LogP5.83
Rot. Bonds7

About ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenylmethoxyindole-2-carboxylate

ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenylmethoxyindole-2-carboxylate (PubChem CID 15433189) has the molecular formula C26H22ClNO5 and a molecular weight of 463.92 g/mol. Its IUPAC name is ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenylmethoxyindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenylmethoxyindole-2-carboxylate
PubChem CID15433189
Molecular FormulaC26H22ClNO5
Molecular Weight463.92 g/mol
Exact Mass463.12
IUPAC Nameethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenylmethoxyindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C26H22ClNO5/c1-2-30-26(29)23-11-18-10-20(31-15-17-6-4-3-5-7-17)8-9-22(18)28(23)14-19-12-24-25(13-21(19)27)33-16-32-24/h3-13H,2,14-16H2,1H3
InChIKeyBHXPJUFRRYZJHR-UHFFFAOYSA-N
XLogP5.83
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenylmethoxyindole-2-carboxylate?
The IUPAC name of ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenylmethoxyindole-2-carboxylate (CID 15433189) is ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenylmethoxyindole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenylmethoxyindole-2-carboxylate?
The canonical SMILES for ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenylmethoxyindole-2-carboxylate is CCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenylmethoxyindole-2-carboxylate?
The InChIKey is BHXPJUFRRYZJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO5/c1-2-30-26(29)23-11-18-10-20(31-15-17-6-4-3-5-7-17)8-9-22(18)28(23)14-19-12-24-25(13-21(19)27)33-16-32-24/h3-13H,2,14-16H2,1H3.
What are the key properties of ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenylmethoxyindole-2-carboxylate?
ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenylmethoxyindole-2-carboxylate has a molecular weight of 463.92 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-phenylmethoxyindole-2-carboxylate is sourced from PubChem (CID 15433189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).