[[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]amino]methanesulfinate;2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetate;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one;methane;2,2,2-trifluoroacetaldehyde

C89H107BrCl2F5N10O20S3- — CID 161285032

About [[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]amino]methanesulfinate;2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetate;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one;methane;2,2,2-trifluoroacetaldehyde

[[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]amino]methanesulfinate;2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetate;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 161285032) has the molecular formula C89H107BrCl2F5N10O20S3- and a molecular weight of 1978.89 g/mol. Its IUPAC name is [[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]amino]methanesulfinate;2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetate;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: [[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]amino]methanesulfinate;2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetate;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161285032
• Molecular Formula: C89H107BrCl2F5N10O20S3-
• Molecular Weight: 1978.89 g/mol
• Exact Mass: 1975.53
• IUPAC Name: [[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]amino]methanesulfinate;2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetate;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.C.C.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NCS(=O)[O-])cc12.CC(=O)c1cn(CC(=O)O)c2ccc(NS(C)(=O)=O)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(NS(C)(=O)=O)cc12.O=C(CCc1cccc(Cl)c1F)CNC1CC1.O=CC(F)(F)F
• InChI: InChI=1S/C25H26ClFN4O5S.C17H22N2O5S.C16H18BrNO3.C13H15ClFNO.C13H14N2O5S.C2HF3O.3CH4/c1-15(32)20-11-30(22-8-5-17(9-19(20)22)29-14-37(35)36)13-24(34)31(18-6-7-18)12-23(33)28-10-16-3-2-4-21(26)25(16)27;1-11(20)14-9-19(10-16(21)24-17(2,3)4)15-7-6-12(8-13(14)15)18-25(5,22)23;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;14-12-3-1-2-9(13(12)15)4-7-11(17)8-16-10-5-6-10;1-8(16)11-6-15(7-13(17)18)12-4-3-9(5-10(11)12)14-21(2,19)20;3-2(4,5)1-6;;;/h2-5,8-9,11,18,29H,6-7,10,12-14H2,1H3,(H,28,33)(H,35,36);6-9,18H,10H2,1-5H3;5-8H,9H2,1-4H3;1-3,10,16H,4-8H2;3-6,14H,7H2,1-2H3,(H,17,18);1H;3*1H4/p-1
• InChIKey: RJAXRJQBXGRMQY-UHFFFAOYSA-M
• XLogP: 16.39
• TPSA: 417.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 30
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1978.89
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]amino]methanesulfinate;2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetate;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of [[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]amino]methanesulfinate;2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetate;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one;methane;2,2,2-trifluoroacetaldehyde (CID 161285032) is [[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]amino]methanesulfinate;2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetate;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for [[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]amino]methanesulfinate;2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetate;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for [[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]amino]methanesulfinate;2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetate;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one;methane;2,2,2-trifluoroacetaldehyde is C.C.C.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NCS(=O)[O-])cc12.CC(=O)c1cn(CC(=O)O)c2ccc(NS(C)(=O)=O)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(NS(C)(=O)=O)cc12.O=C(CCc1cccc(Cl)c1F)CNC1CC1.O=CC(F)(F)F.

What is the InChIKey of [[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]amino]methanesulfinate;2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetate;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is RJAXRJQBXGRMQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26ClFN4O5S.C17H22N2O5S.C16H18BrNO3.C13H15ClFNO.C13H14N2O5S.C2HF3O.3CH4/c1-15(32)20-11-30(22-8-5-17(9-19(20)22)29-14-37(35)36)13-24(34)31(18-6-7-18)12-23(33)28-10-16-3-2-4-21(26)25(16)27;1-11(20)14-9-19(10-16(21)24-17(2,3)4)15-7-6-12(8-13(14)15)18-25(5,22)23;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;14-12-3-1-2-9(13(12)15)4-7-11(17)8-16-10-5-6-10;1-8(16)11-6-15(7-13(17)18)12-4-3-9(5-10(11)12)14-21(2,19)20;3-2(4,5)1-6;;;/h2-5,8-9,11,18,29H,6-7,10,12-14H2,1H3,(H,28,33)(H,35,36);6-9,18H,10H2,1-5H3;5-8H,9H2,1-4H3;1-3,10,16H,4-8H2;3-6,14H,7H2,1-2H3,(H,17,18);1H;3*1H4/p-1.

What are the key properties of [[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]amino]methanesulfinate;2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetate;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one;methane;2,2,2-trifluoroacetaldehyde?

[[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]amino]methanesulfinate;2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetate;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1978.89 g/mol, XLogP of 16.39, 30 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]amino]methanesulfinate;2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(methanesulfonamido)indol-1-yl]acetate;4-(3-chloro-2-fluorophenyl)-1-(cyclopropylamino)butan-2-one;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161285032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).