(E)-3-[3-fluoro-4-[[3-(2-methyl-5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide

C28H33FN4O3 — CID 50991968

IUPAC(E)-3-[3-fluoro-4-[[3-(2-methyl-5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCc1[nH]c2ccc(N3CCOCC3)cc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)C1
InChIInChI=1S/C28H33FN4O3/c1-19-28(24-16-23(7-8-26(24)30-19)33-11-13-36-14-12-33)22-3-2-10-32(18-22)17-21-6-4-20(15-25(21)29)5-9-27(34)31-35/h4-9,15-16,22,30,35H,2-3,10-14,17-18H2,1H3,(H,31,34)/b9-5+
InChIKeyJHBRVGNXEACGCO-WEVVVXLNSA-N
MW492.60 g/mol
LogP4.35
Rot. Bonds6

About (E)-3-[3-fluoro-4-[[3-(2-methyl-5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[3-fluoro-4-[[3-(2-methyl-5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 50991968) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-[[3-(2-methyl-5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-[[3-(2-methyl-5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID50991968
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC Name(E)-3-[3-fluoro-4-[[3-(2-methyl-5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCc1[nH]c2ccc(N3CCOCC3)cc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)C1
InChIInChI=1S/C28H33FN4O3/c1-19-28(24-16-23(7-8-26(24)30-19)33-11-13-36-14-12-33)22-3-2-10-32(18-22)17-21-6-4-20(15-25(21)29)5-9-27(34)31-35/h4-9,15-16,22,30,35H,2-3,10-14,17-18H2,1H3,(H,31,34)/b9-5+
InChIKeyJHBRVGNXEACGCO-WEVVVXLNSA-N
XLogP4.35
TPSA80.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-[3-fluoro-4-[[3-(2-methyl-5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[3-fluoro-4-[[3-(2-methyl-5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 50991968) is (E)-3-[3-fluoro-4-[[3-(2-methyl-5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[3-fluoro-4-[[3-(2-methyl-5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[3-fluoro-4-[[3-(2-methyl-5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is Cc1[nH]c2ccc(N3CCOCC3)cc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)C1.
What is the InChIKey of (E)-3-[3-fluoro-4-[[3-(2-methyl-5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is JHBRVGNXEACGCO-WEVVVXLNSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-19-28(24-16-23(7-8-26(24)30-19)33-11-13-36-14-12-33)22-3-2-10-32(18-22)17-21-6-4-20(15-25(21)29)5-9-27(34)31-35/h4-9,15-16,22,30,35H,2-3,10-14,17-18H2,1H3,(H,31,34)/b9-5+.
What are the key properties of (E)-3-[3-fluoro-4-[[3-(2-methyl-5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[3-fluoro-4-[[3-(2-methyl-5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 492.60 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-4-[[3-(2-methyl-5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 50991968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).