ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]indole-2-carboxylate

C27H24ClNO6 — CID 15433191

IUPACethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCc3ccc(OC)cc3)ccc2n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C27H24ClNO6/c1-3-32-27(30)24-11-18-10-21(33-15-17-4-6-20(31-2)7-5-17)8-9-23(18)29(24)14-19-12-25-26(13-22(19)28)35-16-34-25/h4-13H,3,14-16H2,1-2H3
InChIKeyJKVWDJUCCSCXKQ-UHFFFAOYSA-N
MW493.94 g/mol
LogP5.84
Rot. Bonds8

About ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]indole-2-carboxylate

ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]indole-2-carboxylate (PubChem CID 15433191) has the molecular formula C27H24ClNO6 and a molecular weight of 493.94 g/mol. Its IUPAC name is ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]indole-2-carboxylate
PubChem CID15433191
Molecular FormulaC27H24ClNO6
Molecular Weight493.94 g/mol
Exact Mass493.13
IUPAC Nameethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(OCc3ccc(OC)cc3)ccc2n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C27H24ClNO6/c1-3-32-27(30)24-11-18-10-21(33-15-17-4-6-20(31-2)7-5-17)8-9-23(18)29(24)14-19-12-25-26(13-22(19)28)35-16-34-25/h4-13H,3,14-16H2,1-2H3
InChIKeyJKVWDJUCCSCXKQ-UHFFFAOYSA-N
XLogP5.84
TPSA68.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.94
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]indole-2-carboxylate with MolForge

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Related Compounds

1-(5-Carboxypentyl)-5-((2,6-Dichlorobenzyl)Oxy)-1 H-Indole-2-Carboxylic Acid
CID 11113761
1-[(6-Chloro-1,3-benzodioxol-5-yl)methyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
CID 9849019
3-(1,3-Benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-6-phenylmethoxyindole-2-carboxylic acid
CID 9850566
1-(6-Carboxyhexyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
CID 10874857
1-(3-Carboxypropyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
CID 10906730
1-[(4-Carboxyphenyl)methyl]-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
CID 10994854
5-[(2,6-Dichlorophenyl)methoxy]-1-[(4-hydroxyphenyl)methyl]indole-2-carboxylic acid
CID 11113672
3-Benzo[1,3]dioxol-5-yl-1-benzo[1,3]dioxol-5-ylmethyl-5-propoxy-1H-indole-2-carboxylic acid
CID 44266552
Ethyl 5-(3-(4-((benzo[d][1,3]dioxol-5-yl)methyl)piperazin-1-yl)propoxy)-1H-indole-2-carboxylate
CID 45112568
1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxylic acid
CID 71546154
1-[3-(4-Chloro-3-methylphenoxy)propyl]-1H-indole-2-carboxylic acid
CID 71546153
3-Benzo[1,3]dioxol-5-yl-1-benzo[1,3]dioxol-5-ylmethyl-6-propoxy-1H-indole-2-carboxylic acid
CID 9869444

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]indole-2-carboxylate?
The IUPAC name of ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]indole-2-carboxylate (CID 15433191) is ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]indole-2-carboxylate?
The canonical SMILES for ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]indole-2-carboxylate is CCOC(=O)c1cc2cc(OCc3ccc(OC)cc3)ccc2n1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]indole-2-carboxylate?
The InChIKey is JKVWDJUCCSCXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO6/c1-3-32-27(30)24-11-18-10-21(33-15-17-4-6-20(31-2)7-5-17)8-9-23(18)29(24)14-19-12-25-26(13-22(19)28)35-16-34-25/h4-13H,3,14-16H2,1-2H3.
What are the key properties of ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]indole-2-carboxylate?
ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]indole-2-carboxylate has a molecular weight of 493.94 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]indole-2-carboxylate is sourced from PubChem (CID 15433191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).