1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate

C101H107Cl4F3N6O18 — CID 160930330

IUPAC1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)CCc1c(C(=O)O)n(Cc2ccccc2)c2ccc(Cl)cc12.CCOC(=O)CCc1c(C(=O)OCC)[nH]c2ccc(C)cc12.CCOC(=O)CCc1c(C(=O)OCC)[nH]c2ccc(Cl)cc12.CCOC(=O)CCc1c(C)[nH]c2ccc(Cl)c(C(F)(F)F)c12.Cc1c(CCC(=O)O)c2cc(Cl)ccc2n1Cc1ccccc1.Cc1ccc2[nH]c(C)c(CCC(=O)O)c2c1
InChIInChI=1S/C21H20ClNO4.C19H18ClNO2.C17H21NO4.C16H18ClNO4.C15H15ClF3NO2.C13H15NO2/c1-2-27-19(24)11-9-16-17-12-15(22)8-10-18(17)23(20(16)21(25)26)13-14-6-4-3-5-7-14;1-13-16(8-10-19(22)23)17-11-15(20)7-9-18(17)21(13)12-14-5-3-2-4-6-14;1-4-21-15(19)9-7-12-13-10-11(3)6-8-14(13)18-16(12)17(20)22-5-2;1-3-21-14(19)8-6-11-12-9-10(17)5-7-13(12)18-15(11)16(20)22-4-2;1-3-22-12(21)7-4-9-8(2)20-11-6-5-10(16)14(13(9)11)15(17,18)19;1-8-3-5-12-11(7-8)10(9(2)14-12)4-6-13(15)16/h3-8,10,12H,2,9,11,13H2,1H3,(H,25,26);2-7,9,11H,8,10,12H2,1H3,(H,22,23);6,8,10,18H,4-5,7,9H2,1-3H3;5,7,9,18H,3-4,6,8H2,1-2H3;5-6,20H,3-4,7H2,1-2H3;3,5,7,14H,4,6H2,1-2H3,(H,15,16)
InChIKeySTEIHHWPWMVCGR-UHFFFAOYSA-N
MW1891.80 g/mol
LogP23.29
Rot. Bonds31

About 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate

1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate (PubChem CID 160930330) has the molecular formula C101H107Cl4F3N6O18 and a molecular weight of 1891.80 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate
PubChem CID160930330
Molecular FormulaC101H107Cl4F3N6O18
Molecular Weight1891.80 g/mol
Exact Mass1888.63
IUPAC Name1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)CCc1c(C(=O)O)n(Cc2ccccc2)c2ccc(Cl)cc12.CCOC(=O)CCc1c(C(=O)OCC)[nH]c2ccc(C)cc12.CCOC(=O)CCc1c(C(=O)OCC)[nH]c2ccc(Cl)cc12.CCOC(=O)CCc1c(C)[nH]c2ccc(Cl)c(C(F)(F)F)c12.Cc1c(CCC(=O)O)c2cc(Cl)ccc2n1Cc1ccccc1.Cc1ccc2[nH]c(C)c(CCC(=O)O)c2c1
InChIInChI=1S/C21H20ClNO4.C19H18ClNO2.C17H21NO4.C16H18ClNO4.C15H15ClF3NO2.C13H15NO2/c1-2-27-19(24)11-9-16-17-12-15(22)8-10-18(17)23(20(16)21(25)26)13-14-6-4-3-5-7-14;1-13-16(8-10-19(22)23)17-11-15(20)7-9-18(17)21(13)12-14-5-3-2-4-6-14;1-4-21-15(19)9-7-12-13-10-11(3)6-8-14(13)18-16(12)17(20)22-5-2;1-3-21-14(19)8-6-11-12-9-10(17)5-7-13(12)18-15(11)16(20)22-4-2;1-3-22-12(21)7-4-9-8(2)20-11-6-5-10(16)14(13(9)11)15(17,18)19;1-8-3-5-12-11(7-8)10(9(2)14-12)4-6-13(15)16/h3-8,10,12H,2,9,11,13H2,1H3,(H,25,26);2-7,9,11H,8,10,12H2,1H3,(H,22,23);6,8,10,18H,4-5,7,9H2,1-3H3;5,7,9,18H,3-4,6,8H2,1-2H3;5-6,20H,3-4,7H2,1-2H3;3,5,7,14H,4,6H2,1-2H3,(H,15,16)
InChIKeySTEIHHWPWMVCGR-UHFFFAOYSA-N
XLogP23.29
TPSA342.72 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms132
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001891.80
LogP ≤ 523.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate?
The IUPAC name of 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate (CID 160930330) is 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate?
The canonical SMILES for 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate is CCOC(=O)CCc1c(C(=O)O)n(Cc2ccccc2)c2ccc(Cl)cc12.CCOC(=O)CCc1c(C(=O)OCC)[nH]c2ccc(C)cc12.CCOC(=O)CCc1c(C(=O)OCC)[nH]c2ccc(Cl)cc12.CCOC(=O)CCc1c(C)[nH]c2ccc(Cl)c(C(F)(F)F)c12.Cc1c(CCC(=O)O)c2cc(Cl)ccc2n1Cc1ccccc1.Cc1ccc2[nH]c(C)c(CCC(=O)O)c2c1.
What is the InChIKey of 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate?
The InChIKey is STEIHHWPWMVCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4.C19H18ClNO2.C17H21NO4.C16H18ClNO4.C15H15ClF3NO2.C13H15NO2/c1-2-27-19(24)11-9-16-17-12-15(22)8-10-18(17)23(20(16)21(25)26)13-14-6-4-3-5-7-14;1-13-16(8-10-19(22)23)17-11-15(20)7-9-18(17)21(13)12-14-5-3-2-4-6-14;1-4-21-15(19)9-7-12-13-10-11(3)6-8-14(13)18-16(12)17(20)22-5-2;1-3-21-14(19)8-6-11-12-9-10(17)5-7-13(12)18-15(11)16(20)22-4-2;1-3-22-12(21)7-4-9-8(2)20-11-6-5-10(16)14(13(9)11)15(17,18)19;1-8-3-5-12-11(7-8)10(9(2)14-12)4-6-13(15)16/h3-8,10,12H,2,9,11,13H2,1H3,(H,25,26);2-7,9,11H,8,10,12H2,1H3,(H,22,23);6,8,10,18H,4-5,7,9H2,1-3H3;5,7,9,18H,3-4,6,8H2,1-2H3;5-6,20H,3-4,7H2,1-2H3;3,5,7,14H,4,6H2,1-2H3,(H,15,16).
What are the key properties of 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate?
1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate has a molecular weight of 1891.80 g/mol, XLogP of 23.29, 31 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 160930330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).