(E)-3-[1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

C28H27ClF3N5O2 — CID 58614042

About (E)-3-[1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

(E)-3-[1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 58614042) has the molecular formula C28H27ClF3N5O2 and a molecular weight of 558.00 g/mol. Its IUPAC name is (E)-3-[1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• PubChem CID: 58614042
• Molecular Formula: C28H27ClF3N5O2
• Molecular Weight: 558.00 g/mol
• Exact Mass: 557.18
• IUPAC Name: (E)-3-[1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• SMILES: Cn1nc(C(F)(F)F)c(CN(CCc2c[nH]c3ccccc23)C2CCc3cc(/C=C/C(=O)NO)ccc32)c1Cl
• InChI: InChI=1S/C28H27ClF3N5O2/c1-36-27(29)22(26(34-36)28(30,31)32)16-37(13-12-19-15-33-23-5-3-2-4-20(19)23)24-10-8-18-14-17(6-9-21(18)24)7-11-25(38)35-39/h2-7,9,11,14-15,24,33,39H,8,10,12-13,16H2,1H3,(H,35,38)/b11-7+
• InChIKey: ATTKFMGTMDOPJR-YRNVUSSQSA-N
• XLogP: 5.82
• TPSA: 86.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.00
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The IUPAC name of (E)-3-[1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 58614042) is (E)-3-[1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

What is the SMILES notation for (E)-3-[1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The canonical SMILES for (E)-3-[1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is Cn1nc(C(F)(F)F)c(CN(CCc2c[nH]c3ccccc23)C2CCc3cc(/C=C/C(=O)NO)ccc32)c1Cl.

What is the InChIKey of (E)-3-[1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The InChIKey is ATTKFMGTMDOPJR-YRNVUSSQSA-N. The full InChI is InChI=1S/C28H27ClF3N5O2/c1-36-27(29)22(26(34-36)28(30,31)32)16-37(13-12-19-15-33-23-5-3-2-4-20(19)23)24-10-8-18-14-17(6-9-21(18)24)7-11-25(38)35-39/h2-7,9,11,14-15,24,33,39H,8,10,12-13,16H2,1H3,(H,35,38)/b11-7+.

What are the key properties of (E)-3-[1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

(E)-3-[1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 558.00 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 58614042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).