(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one);methane

C125H112Cl2F12N18O12 — CID 157134803

About (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one);methane

(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one);methane (PubChem CID 157134803) has the molecular formula C125H112Cl2F12N18O12 and a molecular weight of 2357.27 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one);methane.

Molecular Properties

• Compound Name: (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one);methane
• PubChem CID: 157134803
• Molecular Formula: C125H112Cl2F12N18O12
• Molecular Weight: 2357.27 g/mol
• Exact Mass: 2354.79
• IUPAC Name: (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one);methane
• SMILES: C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3c(C)cccc3n2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3c(C)cccc3n2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3cc(C)ccc3n2)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ncc3c(C)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ncc3c(C)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ncc3cc(C)ccc32)cc1Cl
• InChI: InChI=1S/4C21H18F3N3O2.2C20H18ClN3O2.CH4/c2*1-13-5-4-6-18-15(13)11-26-27(18)12-20(2,29)19(28)10-14-7-8-17(25-3)16(9-14)21(22,23)24;2*1-13-5-4-6-17-15(13)11-27(26-17)12-20(2,29)19(28)10-14-7-8-18(25-3)16(9-14)21(22,23)24;1-13-4-7-18-15(8-13)11-23-24(18)12-20(2,26)19(25)10-14-5-6-17(22-3)16(21)9-14;1-13-4-6-17-15(8-13)11-24(23-17)12-20(2,26)19(25)10-14-5-7-18(22-3)16(21)9-14;/h4*4-9,11,29H,10,12H2,1-2H3;2*4-9,11,26H,10,12H2,1-2H3;1H4/t6*20-;/m000000./s1
• InChIKey: AJMPKSSIXAUVKF-LKPQUPQASA-N
• XLogP: 26.77
• TPSA: 356.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2357.27
LogP ≤ 5	26.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one);methane?

The IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one);methane (CID 157134803) is (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one);methane.

What is the SMILES notation for (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one);methane?

The canonical SMILES for (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one);methane is C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3c(C)cccc3n2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3c(C)cccc3n2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3cc(C)ccc3n2)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ncc3c(C)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ncc3c(C)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ncc3cc(C)ccc32)cc1Cl.

What is the InChIKey of (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one);methane?

The InChIKey is AJMPKSSIXAUVKF-LKPQUPQASA-N. The full InChI is InChI=1S/4C21H18F3N3O2.2C20H18ClN3O2.CH4/c2*1-13-5-4-6-18-15(13)11-26-27(18)12-20(2,29)19(28)10-14-7-8-17(25-3)16(9-14)21(22,23)24;2*1-13-5-4-6-17-15(13)11-27(26-17)12-20(2,29)19(28)10-14-7-8-18(25-3)16(9-14)21(22,23)24;1-13-4-7-18-15(8-13)11-23-24(18)12-20(2,26)19(25)10-14-5-6-17(22-3)16(21)9-14;1-13-4-6-17-15(8-13)11-24(23-17)12-20(2,26)19(25)10-14-5-7-18(22-3)16(21)9-14;/h4*4-9,11,29H,10,12H2,1-2H3;2*4-9,11,26H,10,12H2,1-2H3;1H4/t6*20-;/m000000./s1.

What are the key properties of (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one);methane?

(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one);methane has a molecular weight of 2357.27 g/mol, XLogP of 26.77, 30 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one);methane is sourced from PubChem (CID 157134803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).