(E)-3-[4-[[(2S,4S)-4-amino-2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide

C24H28N4O2 — CID 58183013

IUPAC(E)-3-[4-[[(2S,4S)-4-amino-2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCc1[nH]c2ccccc2c1C[C@H]1C[C@H](N)CN1Cc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C24H28N4O2/c1-16-22(21-4-2-3-5-23(21)26-16)13-20-12-19(25)15-28(20)14-18-8-6-17(7-9-18)10-11-24(29)27-30/h2-11,19-20,26,30H,12-15,25H2,1H3,(H,27,29)/b11-10+/t19-,20+/m0/s1
InChIKeyBWKFXUPIIXLGPA-RRCSEMEMSA-N
MW404.51 g/mol
LogP3.14
Rot. Bonds6

About (E)-3-[4-[[(2S,4S)-4-amino-2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[[(2S,4S)-4-amino-2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 58183013) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (E)-3-[4-[[(2S,4S)-4-amino-2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[(2S,4S)-4-amino-2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID58183013
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(E)-3-[4-[[(2S,4S)-4-amino-2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCc1[nH]c2ccccc2c1C[C@H]1C[C@H](N)CN1Cc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C24H28N4O2/c1-16-22(21-4-2-3-5-23(21)26-16)13-20-12-19(25)15-28(20)14-18-8-6-17(7-9-18)10-11-24(29)27-30/h2-11,19-20,26,30H,12-15,25H2,1H3,(H,27,29)/b11-10+/t19-,20+/m0/s1
InChIKeyBWKFXUPIIXLGPA-RRCSEMEMSA-N
XLogP3.14
TPSA94.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[4-[[(2S,4S)-4-amino-2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[[(2S,4S)-4-amino-2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 58183013) is (E)-3-[4-[[(2S,4S)-4-amino-2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[(2S,4S)-4-amino-2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[(2S,4S)-4-amino-2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is Cc1[nH]c2ccccc2c1C[C@H]1C[C@H](N)CN1Cc1ccc(/C=C/C(=O)NO)cc1.
What is the InChIKey of (E)-3-[4-[[(2S,4S)-4-amino-2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is BWKFXUPIIXLGPA-RRCSEMEMSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-16-22(21-4-2-3-5-23(21)26-16)13-20-12-19(25)15-28(20)14-18-8-6-17(7-9-18)10-11-24(29)27-30/h2-11,19-20,26,30H,12-15,25H2,1H3,(H,27,29)/b11-10+/t19-,20+/m0/s1.
What are the key properties of (E)-3-[4-[[(2S,4S)-4-amino-2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[(2S,4S)-4-amino-2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 404.51 g/mol, XLogP of 3.14, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(2S,4S)-4-amino-2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 58183013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).