N-hydroxy-4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]benzamide

C29H29N3O6 — CID 166630821

About N-hydroxy-4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]benzamide

N-hydroxy-4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]benzamide (PubChem CID 166630821) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is N-hydroxy-4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-hydroxy-4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]benzamide
• PubChem CID: 166630821
• Molecular Formula: C29H29N3O6
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.21
• IUPAC Name: N-hydroxy-4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]benzamide
• SMILES: COc1ccc2[nH]cc(CCN(Cc3ccc(C(=O)NO)cc3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
• InChI: InChI=1S/C29H29N3O6/c1-37-23-9-10-25-24(16-23)22(17-30-25)13-14-32(18-20-3-7-21(8-4-20)29(35)31-36)28(34)12-6-19-5-11-26(33)27(15-19)38-2/h3-12,15-17,30,33,36H,13-14,18H2,1-2H3,(H,31,35)/b12-6+
• InChIKey: BOSHROJUQKKPJB-WUXMJOGZSA-N
• XLogP: 4.29
• TPSA: 124.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]benzamide?

The IUPAC name of N-hydroxy-4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]benzamide (CID 166630821) is N-hydroxy-4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]benzamide.

What is the SMILES notation for N-hydroxy-4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]benzamide?

The canonical SMILES for N-hydroxy-4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]benzamide is COc1ccc2[nH]cc(CCN(Cc3ccc(C(=O)NO)cc3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1.

What is the InChIKey of N-hydroxy-4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]benzamide?

The InChIKey is BOSHROJUQKKPJB-WUXMJOGZSA-N. The full InChI is InChI=1S/C29H29N3O6/c1-37-23-9-10-25-24(16-23)22(17-30-25)13-14-32(18-20-3-7-21(8-4-20)29(35)31-36)28(34)12-6-19-5-11-26(33)27(15-19)38-2/h3-12,15-17,30,33,36H,13-14,18H2,1-2H3,(H,31,35)/b12-6+.

What are the key properties of N-hydroxy-4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]benzamide?

N-hydroxy-4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]benzamide has a molecular weight of 515.57 g/mol, XLogP of 4.29, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]benzamide is sourced from PubChem (CID 166630821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).