(E)-N-hydroxy-3-[4-[[2-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide

C25H29N3O2 — CID 46197578

IUPAC(E)-N-hydroxy-3-[4-[[2-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESCc1[nH]c2ccccc2c1CC1CCCCN1Cc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C25H29N3O2/c1-18-23(22-7-2-3-8-24(22)26-18)16-21-6-4-5-15-28(21)17-20-11-9-19(10-12-20)13-14-25(29)27-30/h2-3,7-14,21,26,30H,4-6,15-17H2,1H3,(H,27,29)/b14-13+
InChIKeyJWGSDBMJBSBRAV-BUHFOSPRSA-N
MW403.53 g/mol
LogP4.59
Rot. Bonds6

About (E)-N-hydroxy-3-[4-[[2-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[4-[[2-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 46197578) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[2-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[[2-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
PubChem CID46197578
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name(E)-N-hydroxy-3-[4-[[2-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESCc1[nH]c2ccccc2c1CC1CCCCN1Cc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C25H29N3O2/c1-18-23(22-7-2-3-8-24(22)26-18)16-21-6-4-5-15-28(21)17-20-11-9-19(10-12-20)13-14-25(29)27-30/h2-3,7-14,21,26,30H,4-6,15-17H2,1H3,(H,27,29)/b14-13+
InChIKeyJWGSDBMJBSBRAV-BUHFOSPRSA-N
XLogP4.59
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-N-hydroxy-3-[4-[[2-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[[2-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide (CID 46197578) is (E)-N-hydroxy-3-[4-[[2-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[[2-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[[2-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide is Cc1[nH]c2ccccc2c1CC1CCCCN1Cc1ccc(/C=C/C(=O)NO)cc1.
What is the InChIKey of (E)-N-hydroxy-3-[4-[[2-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is JWGSDBMJBSBRAV-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-18-23(22-7-2-3-8-24(22)26-18)16-21-6-4-5-15-28(21)17-20-11-9-19(10-12-20)13-14-25(29)27-30/h2-3,7-14,21,26,30H,4-6,15-17H2,1H3,(H,27,29)/b14-13+.
What are the key properties of (E)-N-hydroxy-3-[4-[[2-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-[[2-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 403.53 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[[2-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 46197578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).