4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride

C24H16ClNO5 — CID 87087377

IUPAC4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride
SMILESO=C(Cl)c1ccc(CN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cc1
InChIInChI=1S/C24H16ClNO5/c25-22(27)15-7-5-14(6-8-15)11-26-18-4-2-1-3-16(18)24(23(26)28)12-29-19-10-21-20(9-17(19)24)30-13-31-21/h1-10H,11-13H2
InChIKeyYUKKMJGVOYCCIO-UHFFFAOYSA-N
MW433.85 g/mol
LogP4.02
Rot. Bonds3

About 4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride

4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride (PubChem CID 87087377) has the molecular formula C24H16ClNO5 and a molecular weight of 433.85 g/mol. Its IUPAC name is 4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride.

Molecular Properties

Compound Name4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride
PubChem CID87087377
Molecular FormulaC24H16ClNO5
Molecular Weight433.85 g/mol
Exact Mass433.07
IUPAC Name4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride
SMILESO=C(Cl)c1ccc(CN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cc1
InChIInChI=1S/C24H16ClNO5/c25-22(27)15-7-5-14(6-8-15)11-26-18-4-2-1-3-16(18)24(23(26)28)12-29-19-10-21-20(9-17(19)24)30-13-31-21/h1-10H,11-13H2
InChIKeyYUKKMJGVOYCCIO-UHFFFAOYSA-N
XLogP4.02
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

1'-[(6-oxo-1H-pyridin-3-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263375
1'-[(1-methyl-6-oxo-3-pyridinyl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263496
N-ethyl-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 11998937
1'-[(6-methyl-3-pyridinyl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride
CID 66642329
1'-(2,1,3-benzoxadiazol-5-ylmethyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263445
1'-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 71036161
N-[2-(4-chlorophenyl)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 66642087
1'-(naphthalen-1-ylmethyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66642072
1'-(thiophen-2-ylmethyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263336
1'-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263410
N-methyl-2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)-N-phenylacetamide
CID 66642704
1'-[(3-methylbenzotriazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263392

Frequently Asked Questions

What is the IUPAC name of 4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride?
The IUPAC name of 4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride (CID 87087377) is 4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride.
What is the SMILES notation for 4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride?
The canonical SMILES for 4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride is O=C(Cl)c1ccc(CN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cc1.
What is the InChIKey of 4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride?
The InChIKey is YUKKMJGVOYCCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClNO5/c25-22(27)15-7-5-14(6-8-15)11-26-18-4-2-1-3-16(18)24(23(26)28)12-29-19-10-21-20(9-17(19)24)30-13-31-21/h1-10H,11-13H2.
What are the key properties of 4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride?
4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride has a molecular weight of 433.85 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride is sourced from PubChem (CID 87087377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).