(E)-3-[4-[[(3R)-3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide

C27H32FN3O2 — CID 46197798

IUPAC(E)-3-[4-[[(3R)-3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide
SMILESCC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)C1
InChIInChI=1S/C27H32FN3O2/c1-27(2,3)26-25(21-8-4-5-9-23(21)29-26)20-7-6-14-31(17-20)16-19-12-10-18(15-22(19)28)11-13-24(32)30-33/h4-5,8-13,15,20,29,33H,6-7,14,16-17H2,1-3H3,(H,30,32)/b13-11+/t20-/m0/s1
InChIKeyILQPFWGPYWQTHJ-RPAADVPWSA-N
MW449.57 g/mol
LogP5.50
Rot. Bonds5

About (E)-3-[4-[[(3R)-3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[[(3R)-3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide (PubChem CID 46197798) has the molecular formula C27H32FN3O2 and a molecular weight of 449.57 g/mol. Its IUPAC name is (E)-3-[4-[[(3R)-3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[(3R)-3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide
PubChem CID46197798
Molecular FormulaC27H32FN3O2
Molecular Weight449.57 g/mol
Exact Mass449.25
IUPAC Name(E)-3-[4-[[(3R)-3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide
SMILESCC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)C1
InChIInChI=1S/C27H32FN3O2/c1-27(2,3)26-25(21-8-4-5-9-23(21)29-26)20-7-6-14-31(17-20)16-19-12-10-18(15-22(19)28)11-13-24(32)30-33/h4-5,8-13,15,20,29,33H,6-7,14,16-17H2,1-3H3,(H,30,32)/b13-11+/t20-/m0/s1
InChIKeyILQPFWGPYWQTHJ-RPAADVPWSA-N
XLogP5.50
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(3R)-3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[[(3R)-3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide (CID 46197798) is (E)-3-[4-[[(3R)-3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[(3R)-3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[(3R)-3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide is CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)C1.
What is the InChIKey of (E)-3-[4-[[(3R)-3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide?
The InChIKey is ILQPFWGPYWQTHJ-RPAADVPWSA-N. The full InChI is InChI=1S/C27H32FN3O2/c1-27(2,3)26-25(21-8-4-5-9-23(21)29-26)20-7-6-14-31(17-20)16-19-12-10-18(15-22(19)28)11-13-24(32)30-33/h4-5,8-13,15,20,29,33H,6-7,14,16-17H2,1-3H3,(H,30,32)/b13-11+/t20-/m0/s1.
What are the key properties of (E)-3-[4-[[(3R)-3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[(3R)-3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide has a molecular weight of 449.57 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(3R)-3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 46197798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).