benzyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate;1-(3-chlorophenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate

C47H57ClN4O4 — CID 160718539

IUPACbenzyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate;1-(3-chlorophenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate
SMILESCCN(CC)CCc1ccc2[nH]c(C)c(C(=O)OC(C)c3cccc(Cl)c3)c2c1.CCN(CC)CCc1ccc2[nH]c(C)c(C(=O)OCc3ccccc3)c2c1
InChIInChI=1S/C24H29ClN2O2.C23H28N2O2/c1-5-27(6-2)13-12-18-10-11-22-21(14-18)23(16(3)26-22)24(28)29-17(4)19-8-7-9-20(25)15-19;1-4-25(5-2)14-13-18-11-12-21-20(15-18)22(17(3)24-21)23(26)27-16-19-9-7-6-8-10-19/h7-11,14-15,17,26H,5-6,12-13H2,1-4H3;6-12,15,24H,4-5,13-14,16H2,1-3H3
InChIKeyRSUFVYITYRQMML-UHFFFAOYSA-N
MW777.45 g/mol
LogP10.65
Rot. Bonds16

About benzyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate;1-(3-chlorophenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate

benzyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate;1-(3-chlorophenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate (PubChem CID 160718539) has the molecular formula C47H57ClN4O4 and a molecular weight of 777.45 g/mol. Its IUPAC name is benzyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate;1-(3-chlorophenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate;1-(3-chlorophenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate
PubChem CID160718539
Molecular FormulaC47H57ClN4O4
Molecular Weight777.45 g/mol
Exact Mass776.41
IUPAC Namebenzyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate;1-(3-chlorophenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate
SMILESCCN(CC)CCc1ccc2[nH]c(C)c(C(=O)OC(C)c3cccc(Cl)c3)c2c1.CCN(CC)CCc1ccc2[nH]c(C)c(C(=O)OCc3ccccc3)c2c1
InChIInChI=1S/C24H29ClN2O2.C23H28N2O2/c1-5-27(6-2)13-12-18-10-11-22-21(14-18)23(16(3)26-22)24(28)29-17(4)19-8-7-9-20(25)15-19;1-4-25(5-2)14-13-18-11-12-21-20(15-18)22(17(3)24-21)23(26)27-16-19-9-7-6-8-10-19/h7-11,14-15,17,26H,5-6,12-13H2,1-4H3;6-12,15,24H,4-5,13-14,16H2,1-3H3
InChIKeyRSUFVYITYRQMML-UHFFFAOYSA-N
XLogP10.65
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.45
LogP ≤ 510.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-tert-butylphenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate
CID 10296631
benzyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate
CID 10110089
1-(4-fluorophenyl)ethyl 2-methyl-5-propyl-1H-indole-3-carboxylate
CID 23393786
benzyl 2-methyl-5-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate
CID 132566613
5-[2-[bis(2-methylpropyl)amino]ethyl]-2-methyl-1H-indole-3-carboxylic acid
CID 22311939
1-phenylethyl 2-methyl-1H-indole-3-carboxylate
CID 142169853
1-(3,4-dichlorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate
CID 23393770
benzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate
CID 23393880
[(1S)-1-phenylethyl] 5-acetyloxy-2-methyl-1H-indole-3-carboxylate
CID 59999368
(3-chloro-4-propan-2-yloxyphenyl)methyl 2-methyl-1H-indole-3-carboxylate
CID 167895013
benzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate
CID 23393884
benzyl 2-methyl-6-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate
CID 132566619

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate;1-(3-chlorophenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate?
The IUPAC name of benzyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate;1-(3-chlorophenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate (CID 160718539) is benzyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate;1-(3-chlorophenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for benzyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate;1-(3-chlorophenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for benzyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate;1-(3-chlorophenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate is CCN(CC)CCc1ccc2[nH]c(C)c(C(=O)OC(C)c3cccc(Cl)c3)c2c1.CCN(CC)CCc1ccc2[nH]c(C)c(C(=O)OCc3ccccc3)c2c1.
What is the InChIKey of benzyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate;1-(3-chlorophenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate?
The InChIKey is RSUFVYITYRQMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O2.C23H28N2O2/c1-5-27(6-2)13-12-18-10-11-22-21(14-18)23(16(3)26-22)24(28)29-17(4)19-8-7-9-20(25)15-19;1-4-25(5-2)14-13-18-11-12-21-20(15-18)22(17(3)24-21)23(26)27-16-19-9-7-6-8-10-19/h7-11,14-15,17,26H,5-6,12-13H2,1-4H3;6-12,15,24H,4-5,13-14,16H2,1-3H3.
What are the key properties of benzyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate;1-(3-chlorophenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate?
benzyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate;1-(3-chlorophenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate has a molecular weight of 777.45 g/mol, XLogP of 10.65, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate;1-(3-chlorophenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 160718539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).