benzyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate

C25H21Cl2NO4 — CID 17380122

IUPACbenzyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)c2cc(O)ccc2n1CCOc1cccc(Cl)c1Cl
InChIInChI=1S/C25H21Cl2NO4/c1-16-23(25(30)32-15-17-6-3-2-4-7-17)19-14-18(29)10-11-21(19)28(16)12-13-31-22-9-5-8-20(26)24(22)27/h2-11,14,29H,12-13,15H2,1H3
InChIKeyHMNXGCXTWGJIQF-UHFFFAOYSA-N
MW470.35 g/mol
LogP6.40
Rot. Bonds7

About benzyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate

benzyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate (PubChem CID 17380122) has the molecular formula C25H21Cl2NO4 and a molecular weight of 470.35 g/mol. Its IUPAC name is benzyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate
PubChem CID17380122
Molecular FormulaC25H21Cl2NO4
Molecular Weight470.35 g/mol
Exact Mass469.08
IUPAC Namebenzyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)c2cc(O)ccc2n1CCOc1cccc(Cl)c1Cl
InChIInChI=1S/C25H21Cl2NO4/c1-16-23(25(30)32-15-17-6-3-2-4-7-17)19-14-18(29)10-11-21(19)28(16)12-13-31-22-9-5-8-20(26)24(22)27/h2-11,14,29H,12-13,15H2,1H3
InChIKeyHMNXGCXTWGJIQF-UHFFFAOYSA-N
XLogP6.40
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.35
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-hydroxy-2-methyl-1-(2-naphthalen-1-yloxyethyl)indole-3-carboxylate
CID 1036735
1-benzyl-5-hydroxy-2-methylindole-3-carboxamide
CID 3843286
methyl 1-[2-(4-tert-butylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate
CID 17368108
ethyl 5-hydroxy-1-methyl-2-phenylindole-3-carboxylate
CID 1257583
1-[1-[3-(2-chlorophenoxy)propyl]-2-methylindol-3-yl]ethanone
CID 21380832
benzyl 2,6-dichloro-3-hydroxybenzoate
CID 23353668
methyl 1-(furan-2-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate
CID 705741
benzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate
CID 154136063
ethyl 5-methoxy-1-(2-methoxyethyl)-2-methylindole-3-carboxylate
CID 99990777
1-[2-(2-chlorophenoxy)ethyl]-2-methylindole-3-carbonitrile
CID 951782
benzyl (2R)-2-(1-benzyl-2-methylindol-4-yl)oxypropanoate
CID 10573011
1-(1-benzyl-5-chloro-2-methylindol-3-yl)ethanone
CID 23552892

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate?
The IUPAC name of benzyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate (CID 17380122) is benzyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate.
What is the SMILES notation for benzyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate?
The canonical SMILES for benzyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate is Cc1c(C(=O)OCc2ccccc2)c2cc(O)ccc2n1CCOc1cccc(Cl)c1Cl.
What is the InChIKey of benzyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate?
The InChIKey is HMNXGCXTWGJIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO4/c1-16-23(25(30)32-15-17-6-3-2-4-7-17)19-14-18(29)10-11-21(19)28(16)12-13-31-22-9-5-8-20(26)24(22)27/h2-11,14,29H,12-13,15H2,1H3.
What are the key properties of benzyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate?
benzyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate has a molecular weight of 470.35 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate is sourced from PubChem (CID 17380122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).