4-[[2-(5'-chloro-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide

C21H20ClN3O6 — CID 122182038

IUPAC4-[[2-(5'-chloro-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide
SMILESO=C(CN1C(=O)C2(OCCCCO2)c2cc(Cl)ccc21)Nc1ccc(C(=O)NO)cc1
InChIInChI=1S/C21H20ClN3O6/c22-14-5-8-17-16(11-14)21(30-9-1-2-10-31-21)20(28)25(17)12-18(26)23-15-6-3-13(4-7-15)19(27)24-29/h3-8,11,29H,1-2,9-10,12H2,(H,23,26)(H,24,27)
InChIKeyYKBUUTUVCILUNX-UHFFFAOYSA-N
MW445.86 g/mol
LogP2.42
Rot. Bonds4

About 4-[[2-(5'-chloro-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide

4-[[2-(5'-chloro-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide (PubChem CID 122182038) has the molecular formula C21H20ClN3O6 and a molecular weight of 445.86 g/mol. Its IUPAC name is 4-[[2-(5'-chloro-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[2-(5'-chloro-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide
PubChem CID122182038
Molecular FormulaC21H20ClN3O6
Molecular Weight445.86 g/mol
Exact Mass445.10
IUPAC Name4-[[2-(5'-chloro-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide
SMILESO=C(CN1C(=O)C2(OCCCCO2)c2cc(Cl)ccc21)Nc1ccc(C(=O)NO)cc1
InChIInChI=1S/C21H20ClN3O6/c22-14-5-8-17-16(11-14)21(30-9-1-2-10-31-21)20(28)25(17)12-18(26)23-15-6-3-13(4-7-15)19(27)24-29/h3-8,11,29H,1-2,9-10,12H2,(H,23,26)(H,24,27)
InChIKeyYKBUUTUVCILUNX-UHFFFAOYSA-N
XLogP2.42
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 4-[[2-(5'-chloro-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide?
The IUPAC name of 4-[[2-(5'-chloro-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide (CID 122182038) is 4-[[2-(5'-chloro-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[2-(5'-chloro-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide?
The canonical SMILES for 4-[[2-(5'-chloro-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide is O=C(CN1C(=O)C2(OCCCCO2)c2cc(Cl)ccc21)Nc1ccc(C(=O)NO)cc1.
What is the InChIKey of 4-[[2-(5'-chloro-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide?
The InChIKey is YKBUUTUVCILUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O6/c22-14-5-8-17-16(11-14)21(30-9-1-2-10-31-21)20(28)25(17)12-18(26)23-15-6-3-13(4-7-15)19(27)24-29/h3-8,11,29H,1-2,9-10,12H2,(H,23,26)(H,24,27).
What are the key properties of 4-[[2-(5'-chloro-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide?
4-[[2-(5'-chloro-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide has a molecular weight of 445.86 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5'-chloro-2'-oxospiro[1,3-dioxepane-2,3'-indole]-1'-yl)acetyl]amino]-N-hydroxybenzamide is sourced from PubChem (CID 122182038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).