3-(4,7-dichloro-2-methyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;ethyl 4,7-dichloro-3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-6-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 6-nitro-1H-indole-2-carboxylate;3-(2-methyl-5-nitro-1H-indol-3-yl)propanoic acid

C99H100Cl4F6N12O30 — CID 159940021

IUPAC3-(4,7-dichloro-2-methyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;ethyl 4,7-dichloro-3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-6-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 6-nitro-1H-indole-2-carboxylate;3-(2-methyl-5-nitro-1H-indol-3-yl)propanoic acid
SMILESCCOC(=O)CCc1c(C(=O)OCC)[nH]c2c(Cl)cc([N+](=O)[O-])c(Cl)c12.CCOC(=O)CCc1c(C(=O)OCC)[nH]c2cc(C)cc(C(F)(F)F)c12.CCOC(=O)CCc1c(C(=O)OCC)[nH]c2ccc([N+](=O)[O-])cc12.CCOC(=O)c1cc2ccc([N+](=O)[O-])cc2[nH]1.Cc1[nH]c2c(Cl)cc([N+](=O)[O-])c(Cl)c2c1CCC(=O)O.Cc1[nH]c2ccc([N+](=O)[O-])cc2c1CCC(=O)O.Cc1cc(C(F)(F)F)c2c(CCC(=O)O)c(C)[nH]c2c1
InChIInChI=1S/C18H20F3NO4.C16H16Cl2N2O6.C16H18N2O6.C14H14F3NO2.C12H10Cl2N2O4.C12H12N2O4.C11H10N2O4/c1-4-25-14(23)7-6-11-15-12(18(19,20)21)8-10(3)9-13(15)22-16(11)17(24)26-5-2;1-3-25-11(21)6-5-8-12-13(18)10(20(23)24)7-9(17)15(12)19-14(8)16(22)26-4-2;1-3-23-14(19)8-6-11-12-9-10(18(21)22)5-7-13(12)17-15(11)16(20)24-4-2;1-7-5-10(14(15,16)17)13-9(3-4-12(19)20)8(2)18-11(13)6-7;1-5-6(2-3-9(17)18)10-11(14)8(16(19)20)4-7(13)12(10)15-5;1-7-9(3-5-12(15)16)10-6-8(14(17)18)2-4-11(10)13-7;1-2-17-11(14)10-5-7-3-4-8(13(15)16)6-9(7)12-10/h8-9,22H,4-7H2,1-3H3;7,19H,3-6H2,1-2H3;5,7,9,17H,3-4,6,8H2,1-2H3;5-6,18H,3-4H2,1-2H3,(H,19,20);4,15H,2-3H2,1H3,(H,17,18);2,4,6,13H,3,5H2,1H3,(H,15,16);3-6,12H,2H2,1H3
InChIKeyOATJELGQHABHKA-UHFFFAOYSA-N
MW2193.74 g/mol
LogP23.16
Rot. Bonds34

About 3-(4,7-dichloro-2-methyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;ethyl 4,7-dichloro-3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-6-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 6-nitro-1H-indole-2-carboxylate;3-(2-methyl-5-nitro-1H-indol-3-yl)propanoic acid

3-(4,7-dichloro-2-methyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;ethyl 4,7-dichloro-3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-6-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 6-nitro-1H-indole-2-carboxylate;3-(2-methyl-5-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 159940021) has the molecular formula C99H100Cl4F6N12O30 and a molecular weight of 2193.74 g/mol. Its IUPAC name is 3-(4,7-dichloro-2-methyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;ethyl 4,7-dichloro-3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-6-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 6-nitro-1H-indole-2-carboxylate;3-(2-methyl-5-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4,7-dichloro-2-methyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;ethyl 4,7-dichloro-3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-6-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 6-nitro-1H-indole-2-carboxylate;3-(2-methyl-5-nitro-1H-indol-3-yl)propanoic acid
PubChem CID159940021
Molecular FormulaC99H100Cl4F6N12O30
Molecular Weight2193.74 g/mol
Exact Mass2190.53
IUPAC Name3-(4,7-dichloro-2-methyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;ethyl 4,7-dichloro-3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-6-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 6-nitro-1H-indole-2-carboxylate;3-(2-methyl-5-nitro-1H-indol-3-yl)propanoic acid
SMILESCCOC(=O)CCc1c(C(=O)OCC)[nH]c2c(Cl)cc([N+](=O)[O-])c(Cl)c12.CCOC(=O)CCc1c(C(=O)OCC)[nH]c2cc(C)cc(C(F)(F)F)c12.CCOC(=O)CCc1c(C(=O)OCC)[nH]c2ccc([N+](=O)[O-])cc12.CCOC(=O)c1cc2ccc([N+](=O)[O-])cc2[nH]1.Cc1[nH]c2c(Cl)cc([N+](=O)[O-])c(Cl)c2c1CCC(=O)O.Cc1[nH]c2ccc([N+](=O)[O-])cc2c1CCC(=O)O.Cc1cc(C(F)(F)F)c2c(CCC(=O)O)c(C)[nH]c2c1
InChIInChI=1S/C18H20F3NO4.C16H16Cl2N2O6.C16H18N2O6.C14H14F3NO2.C12H10Cl2N2O4.C12H12N2O4.C11H10N2O4/c1-4-25-14(23)7-6-11-15-12(18(19,20)21)8-10(3)9-13(15)22-16(11)17(24)26-5-2;1-3-25-11(21)6-5-8-12-13(18)10(20(23)24)7-9(17)15(12)19-14(8)16(22)26-4-2;1-3-23-14(19)8-6-11-12-9-10(18(21)22)5-7-13(12)17-15(11)16(20)24-4-2;1-7-5-10(14(15,16)17)13-9(3-4-12(19)20)8(2)18-11(13)6-7;1-5-6(2-3-9(17)18)10-11(14)8(16(19)20)4-7(13)12(10)15-5;1-7-9(3-5-12(15)16)10-6-8(14(17)18)2-4-11(10)13-7;1-2-17-11(14)10-5-7-3-4-8(13(15)16)6-9(7)12-10/h8-9,22H,4-7H2,1-3H3;7,19H,3-6H2,1-2H3;5,7,9,17H,3-4,6,8H2,1-2H3;5-6,18H,3-4H2,1-2H3,(H,19,20);4,15H,2-3H2,1H3,(H,17,18);2,4,6,13H,3,5H2,1H3,(H,15,16);3-6,12H,2H2,1H3
InChIKeyOATJELGQHABHKA-UHFFFAOYSA-N
XLogP23.16
TPSA622.23 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds34
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002193.74
LogP ≤ 523.16
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 3-(4,7-dichloro-2-methyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;ethyl 4,7-dichloro-3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-6-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 6-nitro-1H-indole-2-carboxylate;3-(2-methyl-5-nitro-1H-indol-3-yl)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(2-carboxyethyl)-4,6-dichloro-5-fluoro-1H-indole-2-carboxylic acid;ethyl 4,6-dichloro-3-(3-ethoxy-3-oxopropyl)-5-fluoro-1H-indole-2-carboxylate
CID 158992180
ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 11782464
(Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid
CID 98007479
ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate
CID 141488624
4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid
CID 58172092
ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-7-nitroquinoline-3-carboxylate
CID 167448709
ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate
CID 10501153
3-(2-methyl-5-phenyl-1H-indol-3-yl)propanoic acid
CID 98035044
ethyl 3-benzamido-5-nitro-1H-indole-2-carboxylate
CID 11783152
ethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate
CID 67316463
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186
ethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate
CID 158792265

Frequently Asked Questions

What is the IUPAC name of 3-(4,7-dichloro-2-methyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;ethyl 4,7-dichloro-3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-6-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 6-nitro-1H-indole-2-carboxylate;3-(2-methyl-5-nitro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 3-(4,7-dichloro-2-methyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;ethyl 4,7-dichloro-3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-6-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 6-nitro-1H-indole-2-carboxylate;3-(2-methyl-5-nitro-1H-indol-3-yl)propanoic acid (CID 159940021) is 3-(4,7-dichloro-2-methyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;ethyl 4,7-dichloro-3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-6-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 6-nitro-1H-indole-2-carboxylate;3-(2-methyl-5-nitro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(4,7-dichloro-2-methyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;ethyl 4,7-dichloro-3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-6-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 6-nitro-1H-indole-2-carboxylate;3-(2-methyl-5-nitro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-(4,7-dichloro-2-methyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;ethyl 4,7-dichloro-3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-6-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 6-nitro-1H-indole-2-carboxylate;3-(2-methyl-5-nitro-1H-indol-3-yl)propanoic acid is CCOC(=O)CCc1c(C(=O)OCC)[nH]c2c(Cl)cc([N+](=O)[O-])c(Cl)c12.CCOC(=O)CCc1c(C(=O)OCC)[nH]c2cc(C)cc(C(F)(F)F)c12.CCOC(=O)CCc1c(C(=O)OCC)[nH]c2ccc([N+](=O)[O-])cc12.CCOC(=O)c1cc2ccc([N+](=O)[O-])cc2[nH]1.Cc1[nH]c2c(Cl)cc([N+](=O)[O-])c(Cl)c2c1CCC(=O)O.Cc1[nH]c2ccc([N+](=O)[O-])cc2c1CCC(=O)O.Cc1cc(C(F)(F)F)c2c(CCC(=O)O)c(C)[nH]c2c1.
What is the InChIKey of 3-(4,7-dichloro-2-methyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;ethyl 4,7-dichloro-3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-6-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 6-nitro-1H-indole-2-carboxylate;3-(2-methyl-5-nitro-1H-indol-3-yl)propanoic acid?
The InChIKey is OATJELGQHABHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO4.C16H16Cl2N2O6.C16H18N2O6.C14H14F3NO2.C12H10Cl2N2O4.C12H12N2O4.C11H10N2O4/c1-4-25-14(23)7-6-11-15-12(18(19,20)21)8-10(3)9-13(15)22-16(11)17(24)26-5-2;1-3-25-11(21)6-5-8-12-13(18)10(20(23)24)7-9(17)15(12)19-14(8)16(22)26-4-2;1-3-23-14(19)8-6-11-12-9-10(18(21)22)5-7-13(12)17-15(11)16(20)24-4-2;1-7-5-10(14(15,16)17)13-9(3-4-12(19)20)8(2)18-11(13)6-7;1-5-6(2-3-9(17)18)10-11(14)8(16(19)20)4-7(13)12(10)15-5;1-7-9(3-5-12(15)16)10-6-8(14(17)18)2-4-11(10)13-7;1-2-17-11(14)10-5-7-3-4-8(13(15)16)6-9(7)12-10/h8-9,22H,4-7H2,1-3H3;7,19H,3-6H2,1-2H3;5,7,9,17H,3-4,6,8H2,1-2H3;5-6,18H,3-4H2,1-2H3,(H,19,20);4,15H,2-3H2,1H3,(H,17,18);2,4,6,13H,3,5H2,1H3,(H,15,16);3-6,12H,2H2,1H3.
What are the key properties of 3-(4,7-dichloro-2-methyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;ethyl 4,7-dichloro-3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-6-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 6-nitro-1H-indole-2-carboxylate;3-(2-methyl-5-nitro-1H-indol-3-yl)propanoic acid?
3-(4,7-dichloro-2-methyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;ethyl 4,7-dichloro-3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-6-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 6-nitro-1H-indole-2-carboxylate;3-(2-methyl-5-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 2193.74 g/mol, XLogP of 23.16, 34 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,7-dichloro-2-methyl-5-nitro-1H-indol-3-yl)propanoic acid;3-[2,6-dimethyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid;ethyl 4,7-dichloro-3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-6-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-nitro-1H-indole-2-carboxylate;ethyl 6-nitro-1H-indole-2-carboxylate;3-(2-methyl-5-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 159940021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).