methyl 2-[2-(2-chloroethoxy)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate

C46H49ClN2O6 — CID 157150462

IUPACmethyl 2-[2-(2-chloroethoxy)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3O)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3OCCCl)[nH]c2c1
InChIInChI=1S/C24H26ClNO3.C22H23NO3/c1-28-24(27)17-11-12-18-20(15-17)26-23(22(18)16-7-3-2-4-8-16)19-9-5-6-10-21(19)29-14-13-25;1-26-22(25)15-11-12-16-18(13-15)23-21(17-9-5-6-10-19(17)24)20(16)14-7-3-2-4-8-14/h5-6,9-12,15-16,26H,2-4,7-8,13-14H2,1H3;5-6,9-14,23-24H,2-4,7-8H2,1H3
InChIKeyALESRTGTNFHERH-UHFFFAOYSA-N
MW761.36 g/mol
LogP11.66
Rot. Bonds9

About methyl 2-[2-(2-chloroethoxy)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate

methyl 2-[2-(2-chloroethoxy)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate (PubChem CID 157150462) has the molecular formula C46H49ClN2O6 and a molecular weight of 761.36 g/mol. Its IUPAC name is methyl 2-[2-(2-chloroethoxy)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(2-chloroethoxy)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate
PubChem CID157150462
Molecular FormulaC46H49ClN2O6
Molecular Weight761.36 g/mol
Exact Mass760.33
IUPAC Namemethyl 2-[2-(2-chloroethoxy)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3O)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3OCCCl)[nH]c2c1
InChIInChI=1S/C24H26ClNO3.C22H23NO3/c1-28-24(27)17-11-12-18-20(15-17)26-23(22(18)16-7-3-2-4-8-16)19-9-5-6-10-21(19)29-14-13-25;1-26-22(25)15-11-12-16-18(13-15)23-21(17-9-5-6-10-19(17)24)20(16)14-7-3-2-4-8-14/h5-6,9-12,15-16,26H,2-4,7-8,13-14H2,1H3;5-6,9-14,23-24H,2-4,7-8H2,1H3
InChIKeyALESRTGTNFHERH-UHFFFAOYSA-N
XLogP11.66
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.36
LogP ≤ 511.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-chloroethoxy)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-[2-(2-chloroethoxy)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate (CID 157150462) is methyl 2-[2-(2-chloroethoxy)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-[2-(2-chloroethoxy)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-[2-(2-chloroethoxy)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3O)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3OCCCl)[nH]c2c1.
What is the InChIKey of methyl 2-[2-(2-chloroethoxy)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate?
The InChIKey is ALESRTGTNFHERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO3.C22H23NO3/c1-28-24(27)17-11-12-18-20(15-17)26-23(22(18)16-7-3-2-4-8-16)19-9-5-6-10-21(19)29-14-13-25;1-26-22(25)15-11-12-16-18(13-15)23-21(17-9-5-6-10-19(17)24)20(16)14-7-3-2-4-8-14/h5-6,9-12,15-16,26H,2-4,7-8,13-14H2,1H3;5-6,9-14,23-24H,2-4,7-8H2,1H3.
What are the key properties of methyl 2-[2-(2-chloroethoxy)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate?
methyl 2-[2-(2-chloroethoxy)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate has a molecular weight of 761.36 g/mol, XLogP of 11.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-chloroethoxy)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate is sourced from PubChem (CID 157150462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).