ethyl 5-(4-methylphenoxy)-7-propan-2-yloxy-1H-indole-2-carboxylate;sulfur dioxide

C21H23NO6S — CID 157325314

IUPACethyl 5-(4-methylphenoxy)-7-propan-2-yloxy-1H-indole-2-carboxylate;sulfur dioxide
SMILESCCOC(=O)c1cc2cc(Oc3ccc(C)cc3)cc(OC(C)C)c2[nH]1.O=S=O
InChIInChI=1S/C21H23NO4.O2S/c1-5-24-21(23)18-11-15-10-17(26-16-8-6-14(4)7-9-16)12-19(20(15)22-18)25-13(2)3;1-3-2/h6-13,22H,5H2,1-4H3;
InChIKeyBEQMIFBQCCTCRC-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.56
Rot. Bonds6

About ethyl 5-(4-methylphenoxy)-7-propan-2-yloxy-1H-indole-2-carboxylate;sulfur dioxide

ethyl 5-(4-methylphenoxy)-7-propan-2-yloxy-1H-indole-2-carboxylate;sulfur dioxide (PubChem CID 157325314) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is ethyl 5-(4-methylphenoxy)-7-propan-2-yloxy-1H-indole-2-carboxylate;sulfur dioxide.

Molecular Properties

Compound Nameethyl 5-(4-methylphenoxy)-7-propan-2-yloxy-1H-indole-2-carboxylate;sulfur dioxide
PubChem CID157325314
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Nameethyl 5-(4-methylphenoxy)-7-propan-2-yloxy-1H-indole-2-carboxylate;sulfur dioxide
SMILESCCOC(=O)c1cc2cc(Oc3ccc(C)cc3)cc(OC(C)C)c2[nH]1.O=S=O
InChIInChI=1S/C21H23NO4.O2S/c1-5-24-21(23)18-11-15-10-17(26-16-8-6-14(4)7-9-16)12-19(20(15)22-18)25-13(2)3;1-3-2/h6-13,22H,5H2,1-4H3;
InChIKeyBEQMIFBQCCTCRC-UHFFFAOYSA-N
XLogP4.56
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide
CID 161425003
5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indole-2-carboxylic acid;sulfur dioxide
CID 123940236
ethyl 7-(4-methoxyphenoxy)-1H-indole-2-carboxylate
CID 19042831
7-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-1H-indole-2-carboxylic acid
CID 143876574
7-[(6-chloro-2-pyridinyl)methoxy]-5-(4-methylphenoxy)-1H-indole-2-carboxylic acid
CID 58237004
methyl 7-ethoxy-5-[(6-methylsulfanyl-3-pyridinyl)oxy]-1H-indole-2-carboxylate
CID 143876557
ethyl 5-(4-fluorophenoxy)-1H-indole-2-carboxylate
CID 172554681
7-ethoxy-5-[(6-methylsulfanyl-3-pyridinyl)oxy]-1H-indole-2-carboxylic acid
CID 143876568
ethyl 5-amino-7-methoxy-1H-indole-2-carboxylate
CID 15231750
ethyl 7-fluoro-5-methoxy-1H-indole-2-carboxylate
CID 168946890
ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate
CID 59428733
ethyl 7-methyl-1H-indole-2-carboxylate
CID 1235155

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylphenoxy)-7-propan-2-yloxy-1H-indole-2-carboxylate;sulfur dioxide?
The IUPAC name of ethyl 5-(4-methylphenoxy)-7-propan-2-yloxy-1H-indole-2-carboxylate;sulfur dioxide (CID 157325314) is ethyl 5-(4-methylphenoxy)-7-propan-2-yloxy-1H-indole-2-carboxylate;sulfur dioxide.
What is the SMILES notation for ethyl 5-(4-methylphenoxy)-7-propan-2-yloxy-1H-indole-2-carboxylate;sulfur dioxide?
The canonical SMILES for ethyl 5-(4-methylphenoxy)-7-propan-2-yloxy-1H-indole-2-carboxylate;sulfur dioxide is CCOC(=O)c1cc2cc(Oc3ccc(C)cc3)cc(OC(C)C)c2[nH]1.O=S=O.
What is the InChIKey of ethyl 5-(4-methylphenoxy)-7-propan-2-yloxy-1H-indole-2-carboxylate;sulfur dioxide?
The InChIKey is BEQMIFBQCCTCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4.O2S/c1-5-24-21(23)18-11-15-10-17(26-16-8-6-14(4)7-9-16)12-19(20(15)22-18)25-13(2)3;1-3-2/h6-13,22H,5H2,1-4H3;.
What are the key properties of ethyl 5-(4-methylphenoxy)-7-propan-2-yloxy-1H-indole-2-carboxylate;sulfur dioxide?
ethyl 5-(4-methylphenoxy)-7-propan-2-yloxy-1H-indole-2-carboxylate;sulfur dioxide has a molecular weight of 417.48 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylphenoxy)-7-propan-2-yloxy-1H-indole-2-carboxylate;sulfur dioxide is sourced from PubChem (CID 157325314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).