3-[3-aminooxy-3-(4-methylphenyl)propyl]-5-methyl-N-(4-methylphenyl)-1H-indole-2-carboxamide;3-(3-aminooxy-3-phenylpropyl)-5-chloro-N-phenyl-1H-indole-2-carboxamide;3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-methyl-1H-indole-2-carboxylic acid;ethyl 3-(5-chloro-2-methyl-1H-indol-3-yl)propanoate;ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate

C105H109Cl3N10O16 — CID 158801632

IUPAC3-[3-aminooxy-3-(4-methylphenyl)propyl]-5-methyl-N-(4-methylphenyl)-1H-indole-2-carboxamide;3-(3-aminooxy-3-phenylpropyl)-5-chloro-N-phenyl-1H-indole-2-carboxamide;3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-methyl-1H-indole-2-carboxylic acid;ethyl 3-(5-chloro-2-methyl-1H-indol-3-yl)propanoate;ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate
SMILESCCOC(=O)CCc1c(C)[nH]c2ccc(C)cc12.CCOC(=O)CCc1c(C)[nH]c2ccc(Cl)cc12.Cc1ccc(NC(=O)c2[nH]c3ccc(C)cc3c2CCC(ON)c2ccc(C)cc2)cc1.Cc1ccc2[nH]c(C(=O)O)c(CCC(=O)O)c2c1.NOC(CCc1c(C(=O)Nc2ccccc2)[nH]c2ccc(Cl)cc12)c1ccccc1.O=C(O)CCc1c(C(=O)O)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C27H29N3O2.C24H22ClN3O2.C15H19NO2.C14H16ClNO2.C13H13NO4.C12H10ClNO4/c1-17-4-9-20(10-5-17)25(32-28)15-13-22-23-16-19(3)8-14-24(23)30-26(22)27(31)29-21-11-6-18(2)7-12-21;25-17-11-13-21-20(15-17)19(12-14-22(30-26)16-7-3-1-4-8-16)23(28-21)24(29)27-18-9-5-2-6-10-18;1-4-18-15(17)8-6-12-11(3)16-14-7-5-10(2)9-13(12)14;1-3-18-14(17)7-5-11-9(2)16-13-6-4-10(15)8-12(11)13;1-7-2-4-10-9(6-7)8(3-5-11(15)16)12(14-10)13(17)18;13-6-1-3-9-8(5-6)7(2-4-10(15)16)11(14-9)12(17)18/h4-12,14,16,25,30H,13,15,28H2,1-3H3,(H,29,31);1-11,13,15,22,28H,12,14,26H2,(H,27,29);5,7,9,16H,4,6,8H2,1-3H3;4,6,8,16H,3,5,7H2,1-2H3;2,4,6,14H,3,5H2,1H3,(H,15,16)(H,17,18);1,3,5,14H,2,4H2,(H,15,16)(H,17,18)
InChIKeyITOGIQVLBYCRPH-UHFFFAOYSA-N
MW1873.44 g/mol
LogP23.18
Rot. Bonds30

About 3-[3-aminooxy-3-(4-methylphenyl)propyl]-5-methyl-N-(4-methylphenyl)-1H-indole-2-carboxamide;3-(3-aminooxy-3-phenylpropyl)-5-chloro-N-phenyl-1H-indole-2-carboxamide;3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-methyl-1H-indole-2-carboxylic acid;ethyl 3-(5-chloro-2-methyl-1H-indol-3-yl)propanoate;ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate

3-[3-aminooxy-3-(4-methylphenyl)propyl]-5-methyl-N-(4-methylphenyl)-1H-indole-2-carboxamide;3-(3-aminooxy-3-phenylpropyl)-5-chloro-N-phenyl-1H-indole-2-carboxamide;3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-methyl-1H-indole-2-carboxylic acid;ethyl 3-(5-chloro-2-methyl-1H-indol-3-yl)propanoate;ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate (PubChem CID 158801632) has the molecular formula C105H109Cl3N10O16 and a molecular weight of 1873.44 g/mol. Its IUPAC name is 3-[3-aminooxy-3-(4-methylphenyl)propyl]-5-methyl-N-(4-methylphenyl)-1H-indole-2-carboxamide;3-(3-aminooxy-3-phenylpropyl)-5-chloro-N-phenyl-1H-indole-2-carboxamide;3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-methyl-1H-indole-2-carboxylic acid;ethyl 3-(5-chloro-2-methyl-1H-indol-3-yl)propanoate;ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name3-[3-aminooxy-3-(4-methylphenyl)propyl]-5-methyl-N-(4-methylphenyl)-1H-indole-2-carboxamide;3-(3-aminooxy-3-phenylpropyl)-5-chloro-N-phenyl-1H-indole-2-carboxamide;3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-methyl-1H-indole-2-carboxylic acid;ethyl 3-(5-chloro-2-methyl-1H-indol-3-yl)propanoate;ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate
PubChem CID158801632
Molecular FormulaC105H109Cl3N10O16
Molecular Weight1873.44 g/mol
Exact Mass1870.71
IUPAC Name3-[3-aminooxy-3-(4-methylphenyl)propyl]-5-methyl-N-(4-methylphenyl)-1H-indole-2-carboxamide;3-(3-aminooxy-3-phenylpropyl)-5-chloro-N-phenyl-1H-indole-2-carboxamide;3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-methyl-1H-indole-2-carboxylic acid;ethyl 3-(5-chloro-2-methyl-1H-indol-3-yl)propanoate;ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate
SMILESCCOC(=O)CCc1c(C)[nH]c2ccc(C)cc12.CCOC(=O)CCc1c(C)[nH]c2ccc(Cl)cc12.Cc1ccc(NC(=O)c2[nH]c3ccc(C)cc3c2CCC(ON)c2ccc(C)cc2)cc1.Cc1ccc2[nH]c(C(=O)O)c(CCC(=O)O)c2c1.NOC(CCc1c(C(=O)Nc2ccccc2)[nH]c2ccc(Cl)cc12)c1ccccc1.O=C(O)CCc1c(C(=O)O)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C27H29N3O2.C24H22ClN3O2.C15H19NO2.C14H16ClNO2.C13H13NO4.C12H10ClNO4/c1-17-4-9-20(10-5-17)25(32-28)15-13-22-23-16-19(3)8-14-24(23)30-26(22)27(31)29-21-11-6-18(2)7-12-21;25-17-11-13-21-20(15-17)19(12-14-22(30-26)16-7-3-1-4-8-16)23(28-21)24(29)27-18-9-5-2-6-10-18;1-4-18-15(17)8-6-12-11(3)16-14-7-5-10(2)9-13(12)14;1-3-18-14(17)7-5-11-9(2)16-13-6-4-10(15)8-12(11)13;1-7-2-4-10-9(6-7)8(3-5-11(15)16)12(14-10)13(17)18;13-6-1-3-9-8(5-6)7(2-4-10(15)16)11(14-9)12(17)18/h4-12,14,16,25,30H,13,15,28H2,1-3H3,(H,29,31);1-11,13,15,22,28H,12,14,26H2,(H,27,29);5,7,9,16H,4,6,8H2,1-3H3;4,6,8,16H,3,5,7H2,1-2H3;2,4,6,14H,3,5H2,1H3,(H,15,16)(H,17,18);1,3,5,14H,2,4H2,(H,15,16)(H,17,18)
InChIKeyITOGIQVLBYCRPH-UHFFFAOYSA-N
XLogP23.18
TPSA425.24 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms134
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001873.44
LogP ≤ 523.18
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[3-aminooxy-3-(4-methylphenyl)propyl]-5-methyl-N-(4-methylphenyl)-1H-indole-2-carboxamide;3-(3-aminooxy-3-phenylpropyl)-5-chloro-N-phenyl-1H-indole-2-carboxamide;3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-methyl-1H-indole-2-carboxylic acid;ethyl 3-(5-chloro-2-methyl-1H-indol-3-yl)propanoate;ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-aminooxy-3-(4-methylphenyl)propyl]-5-methyl-N-(4-methylphenyl)-1H-indole-2-carboxamide;3-(3-aminooxy-3-phenylpropyl)-5-chloro-N-phenyl-1H-indole-2-carboxamide;3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-methyl-1H-indole-2-carboxylic acid;ethyl 3-(5-chloro-2-methyl-1H-indol-3-yl)propanoate;ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate?
The IUPAC name of 3-[3-aminooxy-3-(4-methylphenyl)propyl]-5-methyl-N-(4-methylphenyl)-1H-indole-2-carboxamide;3-(3-aminooxy-3-phenylpropyl)-5-chloro-N-phenyl-1H-indole-2-carboxamide;3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-methyl-1H-indole-2-carboxylic acid;ethyl 3-(5-chloro-2-methyl-1H-indol-3-yl)propanoate;ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate (CID 158801632) is 3-[3-aminooxy-3-(4-methylphenyl)propyl]-5-methyl-N-(4-methylphenyl)-1H-indole-2-carboxamide;3-(3-aminooxy-3-phenylpropyl)-5-chloro-N-phenyl-1H-indole-2-carboxamide;3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-methyl-1H-indole-2-carboxylic acid;ethyl 3-(5-chloro-2-methyl-1H-indol-3-yl)propanoate;ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate.
What is the SMILES notation for 3-[3-aminooxy-3-(4-methylphenyl)propyl]-5-methyl-N-(4-methylphenyl)-1H-indole-2-carboxamide;3-(3-aminooxy-3-phenylpropyl)-5-chloro-N-phenyl-1H-indole-2-carboxamide;3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-methyl-1H-indole-2-carboxylic acid;ethyl 3-(5-chloro-2-methyl-1H-indol-3-yl)propanoate;ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate?
The canonical SMILES for 3-[3-aminooxy-3-(4-methylphenyl)propyl]-5-methyl-N-(4-methylphenyl)-1H-indole-2-carboxamide;3-(3-aminooxy-3-phenylpropyl)-5-chloro-N-phenyl-1H-indole-2-carboxamide;3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-methyl-1H-indole-2-carboxylic acid;ethyl 3-(5-chloro-2-methyl-1H-indol-3-yl)propanoate;ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate is CCOC(=O)CCc1c(C)[nH]c2ccc(C)cc12.CCOC(=O)CCc1c(C)[nH]c2ccc(Cl)cc12.Cc1ccc(NC(=O)c2[nH]c3ccc(C)cc3c2CCC(ON)c2ccc(C)cc2)cc1.Cc1ccc2[nH]c(C(=O)O)c(CCC(=O)O)c2c1.NOC(CCc1c(C(=O)Nc2ccccc2)[nH]c2ccc(Cl)cc12)c1ccccc1.O=C(O)CCc1c(C(=O)O)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 3-[3-aminooxy-3-(4-methylphenyl)propyl]-5-methyl-N-(4-methylphenyl)-1H-indole-2-carboxamide;3-(3-aminooxy-3-phenylpropyl)-5-chloro-N-phenyl-1H-indole-2-carboxamide;3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-methyl-1H-indole-2-carboxylic acid;ethyl 3-(5-chloro-2-methyl-1H-indol-3-yl)propanoate;ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate?
The InChIKey is ITOGIQVLBYCRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2.C24H22ClN3O2.C15H19NO2.C14H16ClNO2.C13H13NO4.C12H10ClNO4/c1-17-4-9-20(10-5-17)25(32-28)15-13-22-23-16-19(3)8-14-24(23)30-26(22)27(31)29-21-11-6-18(2)7-12-21;25-17-11-13-21-20(15-17)19(12-14-22(30-26)16-7-3-1-4-8-16)23(28-21)24(29)27-18-9-5-2-6-10-18;1-4-18-15(17)8-6-12-11(3)16-14-7-5-10(2)9-13(12)14;1-3-18-14(17)7-5-11-9(2)16-13-6-4-10(15)8-12(11)13;1-7-2-4-10-9(6-7)8(3-5-11(15)16)12(14-10)13(17)18;13-6-1-3-9-8(5-6)7(2-4-10(15)16)11(14-9)12(17)18/h4-12,14,16,25,30H,13,15,28H2,1-3H3,(H,29,31);1-11,13,15,22,28H,12,14,26H2,(H,27,29);5,7,9,16H,4,6,8H2,1-3H3;4,6,8,16H,3,5,7H2,1-2H3;2,4,6,14H,3,5H2,1H3,(H,15,16)(H,17,18);1,3,5,14H,2,4H2,(H,15,16)(H,17,18).
What are the key properties of 3-[3-aminooxy-3-(4-methylphenyl)propyl]-5-methyl-N-(4-methylphenyl)-1H-indole-2-carboxamide;3-(3-aminooxy-3-phenylpropyl)-5-chloro-N-phenyl-1H-indole-2-carboxamide;3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-methyl-1H-indole-2-carboxylic acid;ethyl 3-(5-chloro-2-methyl-1H-indol-3-yl)propanoate;ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate?
3-[3-aminooxy-3-(4-methylphenyl)propyl]-5-methyl-N-(4-methylphenyl)-1H-indole-2-carboxamide;3-(3-aminooxy-3-phenylpropyl)-5-chloro-N-phenyl-1H-indole-2-carboxamide;3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-methyl-1H-indole-2-carboxylic acid;ethyl 3-(5-chloro-2-methyl-1H-indol-3-yl)propanoate;ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate has a molecular weight of 1873.44 g/mol, XLogP of 23.18, 30 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-aminooxy-3-(4-methylphenyl)propyl]-5-methyl-N-(4-methylphenyl)-1H-indole-2-carboxamide;3-(3-aminooxy-3-phenylpropyl)-5-chloro-N-phenyl-1H-indole-2-carboxamide;3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-methyl-1H-indole-2-carboxylic acid;ethyl 3-(5-chloro-2-methyl-1H-indol-3-yl)propanoate;ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate is sourced from PubChem (CID 158801632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).