4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylic acid;1-[4-chloro-1-[2-(difluoromethoxy)ethyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;4-chloro-1-(2-hydroxyethyl)indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;methyl 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylate;methyl 4-chloro-1-(2-hydroxyethyl)indole-3-carboxylate

C78H82Cl5CuF13IN6O17S — CID 159792976

About 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylic acid;1-[4-chloro-1-[2-(difluoromethoxy)ethyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;4-chloro-1-(2-hydroxyethyl)indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;methyl 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylate;methyl 4-chloro-1-(2-hydroxyethyl)indole-3-carboxylate

4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylic acid;1-[4-chloro-1-[2-(difluoromethoxy)ethyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;4-chloro-1-(2-hydroxyethyl)indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;methyl 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylate;methyl 4-chloro-1-(2-hydroxyethyl)indole-3-carboxylate (PubChem CID 159792976) has the molecular formula C78H82Cl5CuF13IN6O17S and a molecular weight of 2022.30 g/mol. Its IUPAC name is 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylic acid;1-[4-chloro-1-[2-(difluoromethoxy)ethyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;4-chloro-1-(2-hydroxyethyl)indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;methyl 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylate;methyl 4-chloro-1-(2-hydroxyethyl)indole-3-carboxylate.

Molecular Properties

• Compound Name: 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylic acid;1-[4-chloro-1-[2-(difluoromethoxy)ethyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;4-chloro-1-(2-hydroxyethyl)indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;methyl 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylate;methyl 4-chloro-1-(2-hydroxyethyl)indole-3-carboxylate
• PubChem CID: 159792976
• Molecular Formula: C78H82Cl5CuF13IN6O17S
• Molecular Weight: 2022.30 g/mol
• Exact Mass: 2018.20
• IUPAC Name: 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylic acid;1-[4-chloro-1-[2-(difluoromethoxy)ethyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;4-chloro-1-(2-hydroxyethyl)indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;methyl 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylate;methyl 4-chloro-1-(2-hydroxyethyl)indole-3-carboxylate
• SMILES: CC(=O)C(F)(F)S(=O)(=O)F.COC(=O)c1cn(CCO)c2cccc(Cl)c12.COC(=O)c1cn(CCOC(F)F)c2cccc(Cl)c12.NCC1CCC(F)(F)CC1.O=C(CCC1CCC(F)(F)CC1)c1cn(CCOC(F)F)c2cccc(Cl)c12.O=C(O)c1cn(CCO)c2cccc(Cl)c12.O=C(O)c1cn(CCOC(F)F)c2cccc(Cl)c12.[Cu]I
• InChI: InChI=1S/C20H22ClF4NO2.C13H12ClF2NO3.C12H10ClF2NO3.C12H12ClNO3.C11H10ClNO3.C7H13F2N.C3H3F3O3S.Cu.HI/c21-15-2-1-3-16-18(15)14(12-26(16)10-11-28-19(22)23)17(27)5-4-13-6-8-20(24,25)9-7-13;1-19-12(18)8-7-17(5-6-20-13(15)16)10-4-2-3-9(14)11(8)10;13-8-2-1-3-9-10(8)7(11(17)18)6-16(9)4-5-19-12(14)15;1-17-12(16)8-7-14(5-6-15)10-4-2-3-9(13)11(8)10;12-8-2-1-3-9-10(8)7(11(15)16)6-13(9)4-5-14;8-7(9)3-1-6(5-10)2-4-7;1-2(7)3(4,5)10(6,8)9;;/h1-3,12-13,19H,4-11H2;2-4,7,13H,5-6H2,1H3;1-3,6,12H,4-5H2,(H,17,18);2-4,7,15H,5-6H2,1H3;1-3,6,14H,4-5H2,(H,15,16);6H,1-5,10H2;1H3;;1H/q;;;;;;;+1;/p-1
• InChIKey: NIUOOMPUEOOKMK-UHFFFAOYSA-M
• XLogP: 20.06
• TPSA: 314.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2022.30
LogP ≤ 5	20.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylic acid;1-[4-chloro-1-[2-(difluoromethoxy)ethyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;4-chloro-1-(2-hydroxyethyl)indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;methyl 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylate;methyl 4-chloro-1-(2-hydroxyethyl)indole-3-carboxylate?

The IUPAC name of 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylic acid;1-[4-chloro-1-[2-(difluoromethoxy)ethyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;4-chloro-1-(2-hydroxyethyl)indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;methyl 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylate;methyl 4-chloro-1-(2-hydroxyethyl)indole-3-carboxylate (CID 159792976) is 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylic acid;1-[4-chloro-1-[2-(difluoromethoxy)ethyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;4-chloro-1-(2-hydroxyethyl)indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;methyl 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylate;methyl 4-chloro-1-(2-hydroxyethyl)indole-3-carboxylate.

What is the SMILES notation for 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylic acid;1-[4-chloro-1-[2-(difluoromethoxy)ethyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;4-chloro-1-(2-hydroxyethyl)indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;methyl 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylate;methyl 4-chloro-1-(2-hydroxyethyl)indole-3-carboxylate?

The canonical SMILES for 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylic acid;1-[4-chloro-1-[2-(difluoromethoxy)ethyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;4-chloro-1-(2-hydroxyethyl)indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;methyl 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylate;methyl 4-chloro-1-(2-hydroxyethyl)indole-3-carboxylate is CC(=O)C(F)(F)S(=O)(=O)F.COC(=O)c1cn(CCO)c2cccc(Cl)c12.COC(=O)c1cn(CCOC(F)F)c2cccc(Cl)c12.NCC1CCC(F)(F)CC1.O=C(CCC1CCC(F)(F)CC1)c1cn(CCOC(F)F)c2cccc(Cl)c12.O=C(O)c1cn(CCO)c2cccc(Cl)c12.O=C(O)c1cn(CCOC(F)F)c2cccc(Cl)c12.[Cu]I.

What is the InChIKey of 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylic acid;1-[4-chloro-1-[2-(difluoromethoxy)ethyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;4-chloro-1-(2-hydroxyethyl)indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;methyl 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylate;methyl 4-chloro-1-(2-hydroxyethyl)indole-3-carboxylate?

The InChIKey is NIUOOMPUEOOKMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22ClF4NO2.C13H12ClF2NO3.C12H10ClF2NO3.C12H12ClNO3.C11H10ClNO3.C7H13F2N.C3H3F3O3S.Cu.HI/c21-15-2-1-3-16-18(15)14(12-26(16)10-11-28-19(22)23)17(27)5-4-13-6-8-20(24,25)9-7-13;1-19-12(18)8-7-17(5-6-20-13(15)16)10-4-2-3-9(14)11(8)10;13-8-2-1-3-9-10(8)7(11(17)18)6-16(9)4-5-19-12(14)15;1-17-12(16)8-7-14(5-6-15)10-4-2-3-9(13)11(8)10;12-8-2-1-3-9-10(8)7(11(15)16)6-13(9)4-5-14;8-7(9)3-1-6(5-10)2-4-7;1-2(7)3(4,5)10(6,8)9;;/h1-3,12-13,19H,4-11H2;2-4,7,13H,5-6H2,1H3;1-3,6,12H,4-5H2,(H,17,18);2-4,7,15H,5-6H2,1H3;1-3,6,14H,4-5H2,(H,15,16);6H,1-5,10H2;1H3;;1H/q;;;;;;;+1;/p-1.

What are the key properties of 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylic acid;1-[4-chloro-1-[2-(difluoromethoxy)ethyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;4-chloro-1-(2-hydroxyethyl)indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;methyl 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylate;methyl 4-chloro-1-(2-hydroxyethyl)indole-3-carboxylate?

4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylic acid;1-[4-chloro-1-[2-(difluoromethoxy)ethyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;4-chloro-1-(2-hydroxyethyl)indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;methyl 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylate;methyl 4-chloro-1-(2-hydroxyethyl)indole-3-carboxylate has a molecular weight of 2022.30 g/mol, XLogP of 20.06, 27 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylic acid;1-[4-chloro-1-[2-(difluoromethoxy)ethyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one;4-chloro-1-(2-hydroxyethyl)indole-3-carboxylic acid;(4,4-difluorocyclohexyl)methanamine;1,1-difluoro-2-oxopropane-1-sulfonyl fluoride;iodocopper;methyl 4-chloro-1-[2-(difluoromethoxy)ethyl]indole-3-carboxylate;methyl 4-chloro-1-(2-hydroxyethyl)indole-3-carboxylate is sourced from PubChem (CID 159792976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).