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

C19H16ClNO5 — CID 15433190

IUPACethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(O)ccc2n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C19H16ClNO5/c1-2-24-19(23)16-6-11-5-13(22)3-4-15(11)21(16)9-12-7-17-18(8-14(12)20)26-10-25-17/h3-8,22H,2,9-10H2,1H3
InChIKeyNAVDDJHPOPXECX-UHFFFAOYSA-N
MW373.79 g/mol
LogP3.95
Rot. Bonds4

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

ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylate (PubChem CID 15433190) has the molecular formula C19H16ClNO5 and a molecular weight of 373.79 g/mol. Its IUPAC name is ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylate
PubChem CID15433190
Molecular FormulaC19H16ClNO5
Molecular Weight373.79 g/mol
Exact Mass373.07
IUPAC Nameethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(O)ccc2n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C19H16ClNO5/c1-2-24-19(23)16-6-11-5-13(22)3-4-15(11)21(16)9-12-7-17-18(8-14(12)20)26-10-25-17/h3-8,22H,2,9-10H2,1H3
InChIKeyNAVDDJHPOPXECX-UHFFFAOYSA-N
XLogP3.95
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 11113761
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CID 9849019
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CID 9850566
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CID 22310945
CID 22310945
CID 71545826
CID 71545826
CID 71545827
CID 71545827
CID 10064026
CID 10064026
CID 10874857
CID 10874857
CID 10906730
CID 10906730
CID 10994854
CID 10994854
CID 11113672
CID 11113672
CID 44266552
CID 44266552

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylate?
The IUPAC name of ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylate (CID 15433190) is ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylate?
The canonical SMILES for ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylate is CCOC(=O)c1cc2cc(O)ccc2n1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylate?
The InChIKey is NAVDDJHPOPXECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO5/c1-2-24-19(23)16-6-11-5-13(22)3-4-15(11)21(16)9-12-7-17-18(8-14(12)20)26-10-25-17/h3-8,22H,2,9-10H2,1H3.
What are the key properties of ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylate?
ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-hydroxyindole-2-carboxylate has a molecular weight of 373.79 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 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-hydroxyindole-2-carboxylate is sourced from PubChem (CID 15433190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).