N-hydroxy-3-[4-[(1R)-1-[2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide

C25H29N3O2 — CID 172995437

About N-hydroxy-3-[4-[(1R)-1-[2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide

N-hydroxy-3-[4-[(1R)-1-[2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide (PubChem CID 172995437) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-hydroxy-3-[4-[(1R)-1-[2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-hydroxy-3-[4-[(1R)-1-[2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide
• PubChem CID: 172995437
• Molecular Formula: C25H29N3O2
• Molecular Weight: 403.53 g/mol
• Exact Mass: 403.23
• IUPAC Name: N-hydroxy-3-[4-[(1R)-1-[2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide
• SMILES: Cc1[nH]c2ccccc2c1CC1CCCN1[C@H](C)c1ccc(C=CC(=O)NO)cc1
• InChI: InChI=1S/C25H29N3O2/c1-17-23(22-7-3-4-8-24(22)26-17)16-21-6-5-15-28(21)18(2)20-12-9-19(10-13-20)11-14-25(29)27-30/h3-4,7-14,18,21,26,30H,5-6,15-16H2,1-2H3,(H,27,29)/t18-,21?/m1/s1
• InChIKey: XHCLPTWIEIYHKP-ITUIMRKVSA-N
• XLogP: 4.76
• TPSA: 68.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.53
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[4-[(1R)-1-[2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide?

The IUPAC name of N-hydroxy-3-[4-[(1R)-1-[2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide (CID 172995437) is N-hydroxy-3-[4-[(1R)-1-[2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-hydroxy-3-[4-[(1R)-1-[2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide?

The canonical SMILES for N-hydroxy-3-[4-[(1R)-1-[2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide is Cc1[nH]c2ccccc2c1CC1CCCN1[C@H](C)c1ccc(C=CC(=O)NO)cc1.

What is the InChIKey of N-hydroxy-3-[4-[(1R)-1-[2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide?

The InChIKey is XHCLPTWIEIYHKP-ITUIMRKVSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-17-23(22-7-3-4-8-24(22)26-17)16-21-6-5-15-28(21)18(2)20-12-9-19(10-13-20)11-14-25(29)27-30/h3-4,7-14,18,21,26,30H,5-6,15-16H2,1-2H3,(H,27,29)/t18-,21?/m1/s1.

What are the key properties of N-hydroxy-3-[4-[(1R)-1-[2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide?

N-hydroxy-3-[4-[(1R)-1-[2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide has a molecular weight of 403.53 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-3-[4-[(1R)-1-[2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 172995437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).