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

C27H33N3O2 — CID 46197687

IUPAC(E)-3-[4-[[3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCC(C)(C)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1
InChIInChI=1S/C27H33N3O2/c1-27(2,3)26-25(22-8-4-5-9-23(22)28-26)21-7-6-16-30(18-21)17-20-12-10-19(11-13-20)14-15-24(31)29-32/h4-5,8-15,21,28,32H,6-7,16-18H2,1-3H3,(H,29,31)/b15-14+
InChIKeyDERFKFVMRCMNBB-CCEZHUSRSA-N
MW431.58 g/mol
LogP5.36
Rot. Bonds5

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

(E)-3-[4-[[3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 46197687) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is (E)-3-[4-[[3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID46197687
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name(E)-3-[4-[[3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCC(C)(C)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1
InChIInChI=1S/C27H33N3O2/c1-27(2,3)26-25(22-8-4-5-9-23(22)28-26)21-7-6-16-30(18-21)17-20-12-10-19(11-13-20)14-15-24(31)29-32/h4-5,8-15,21,28,32H,6-7,16-18H2,1-3H3,(H,29,31)/b15-14+
InChIKeyDERFKFVMRCMNBB-CCEZHUSRSA-N
XLogP5.36
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.36
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-[[3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[[3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 46197687) is (E)-3-[4-[[3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is CC(C)(C)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1.
What is the InChIKey of (E)-3-[4-[[3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is DERFKFVMRCMNBB-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-27(2,3)26-25(22-8-4-5-9-23(22)28-26)21-7-6-16-30(18-21)17-20-12-10-19(11-13-20)14-15-24(31)29-32/h4-5,8-15,21,28,32H,6-7,16-18H2,1-3H3,(H,29,31)/b15-14+.
What are the key properties of (E)-3-[4-[[3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 431.58 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[3-(2-tert-butyl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 46197687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).