6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid;ethyl 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylate;propane

C37H34Cl4N2O6 — CID 142034845

IUPAC6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid;ethyl 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylate;propane
SMILESCCC.CCOC(=O)c1cc2ccc(OCc3c(Cl)cccc3Cl)cc2[nH]1.O=C(O)c1cc2ccc(OCc3c(Cl)cccc3Cl)cc2[nH]1
InChIInChI=1S/C18H15Cl2NO3.C16H11Cl2NO3.C3H8/c1-2-23-18(22)17-8-11-6-7-12(9-16(11)21-17)24-10-13-14(19)4-3-5-15(13)20;17-12-2-1-3-13(18)11(12)8-22-10-5-4-9-6-15(16(20)21)19-14(9)7-10;1-3-2/h3-9,21H,2,10H2,1H3;1-7,19H,8H2,(H,20,21);3H2,1-2H3
InChIKeyPPINRNZPNOENJH-UHFFFAOYSA-N
MW744.50 g/mol
LogP11.40
Rot. Bonds9

About 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid;ethyl 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylate;propane

6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid;ethyl 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylate;propane (PubChem CID 142034845) has the molecular formula C37H34Cl4N2O6 and a molecular weight of 744.50 g/mol. Its IUPAC name is 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid;ethyl 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylate;propane.

Molecular Properties

Compound Name6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid;ethyl 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylate;propane
PubChem CID142034845
Molecular FormulaC37H34Cl4N2O6
Molecular Weight744.50 g/mol
Exact Mass742.12
IUPAC Name6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid;ethyl 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylate;propane
SMILESCCC.CCOC(=O)c1cc2ccc(OCc3c(Cl)cccc3Cl)cc2[nH]1.O=C(O)c1cc2ccc(OCc3c(Cl)cccc3Cl)cc2[nH]1
InChIInChI=1S/C18H15Cl2NO3.C16H11Cl2NO3.C3H8/c1-2-23-18(22)17-8-11-6-7-12(9-16(11)21-17)24-10-13-14(19)4-3-5-15(13)20;17-12-2-1-3-13(18)11(12)8-22-10-5-4-9-6-15(16(20)21)19-14(9)7-10;1-3-2/h3-9,21H,2,10H2,1H3;1-7,19H,8H2,(H,20,21);3H2,1-2H3
InChIKeyPPINRNZPNOENJH-UHFFFAOYSA-N
XLogP11.40
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.50
LogP ≤ 511.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid;ethyl 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylate;propane?
The IUPAC name of 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid;ethyl 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylate;propane (CID 142034845) is 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid;ethyl 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylate;propane.
What is the SMILES notation for 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid;ethyl 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylate;propane?
The canonical SMILES for 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid;ethyl 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylate;propane is CCC.CCOC(=O)c1cc2ccc(OCc3c(Cl)cccc3Cl)cc2[nH]1.O=C(O)c1cc2ccc(OCc3c(Cl)cccc3Cl)cc2[nH]1.
What is the InChIKey of 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid;ethyl 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylate;propane?
The InChIKey is PPINRNZPNOENJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO3.C16H11Cl2NO3.C3H8/c1-2-23-18(22)17-8-11-6-7-12(9-16(11)21-17)24-10-13-14(19)4-3-5-15(13)20;17-12-2-1-3-13(18)11(12)8-22-10-5-4-9-6-15(16(20)21)19-14(9)7-10;1-3-2/h3-9,21H,2,10H2,1H3;1-7,19H,8H2,(H,20,21);3H2,1-2H3.
What are the key properties of 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid;ethyl 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylate;propane?
6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid;ethyl 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylate;propane has a molecular weight of 744.50 g/mol, XLogP of 11.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid;ethyl 6-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylate;propane is sourced from PubChem (CID 142034845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).