2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)-N'-hydroxyethanimidamide

C18H14ClN3O5 — CID 86641003

IUPAC2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)-N'-hydroxyethanimidamide
SMILESNC(CN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(Cl)cccc21)=NO
InChIInChI=1S/C18H14ClN3O5/c19-10-2-1-3-11-16(10)18(17(23)22(11)6-15(20)21-24)7-25-12-5-14-13(4-9(12)18)26-8-27-14/h1-5,24H,6-8H2,(H2,20,21)
InChIKeyXOJXPNNEGGHAML-UHFFFAOYSA-N
MW387.78 g/mol
LogP1.84
Rot. Bonds2

About 2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)-N'-hydroxyethanimidamide

2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)-N'-hydroxyethanimidamide (PubChem CID 86641003) has the molecular formula C18H14ClN3O5 and a molecular weight of 387.78 g/mol. Its IUPAC name is 2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)-N'-hydroxyethanimidamide
PubChem CID86641003
Molecular FormulaC18H14ClN3O5
Molecular Weight387.78 g/mol
Exact Mass387.06
IUPAC Name2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)-N'-hydroxyethanimidamide
SMILESNC(CN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(Cl)cccc21)=NO
InChIInChI=1S/C18H14ClN3O5/c19-10-2-1-3-11-16(10)18(17(23)22(11)6-15(20)21-24)7-25-12-5-14-13(4-9(12)18)26-8-27-14/h1-5,24H,6-8H2,(H2,20,21)
InChIKeyXOJXPNNEGGHAML-UHFFFAOYSA-N
XLogP1.84
TPSA106.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-amino-2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylidene]amino] cyclopropanecarboxylate
CID 75110103
2-(4'-chloro-2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)acetic acid
CID 59263434
4'-chloro-1'-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59352431
4'-chloro-1'-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59352104
2-chloro-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide
CID 66642460
N-methyl-2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)-N-phenylacetamide
CID 66642704
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-(2,6-dimethylphenyl)-2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)acetamide
CID 11998201
1'-[[5-(2-chlorophenyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263532
1'-(naphthalen-1-ylmethyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66642072
4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride
CID 87087377
1'-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59352391

Frequently Asked Questions

What is the IUPAC name of 2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)-N'-hydroxyethanimidamide?
The IUPAC name of 2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)-N'-hydroxyethanimidamide (CID 86641003) is 2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)-N'-hydroxyethanimidamide?
The canonical SMILES for 2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)-N'-hydroxyethanimidamide is NC(CN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(Cl)cccc21)=NO.
What is the InChIKey of 2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)-N'-hydroxyethanimidamide?
The InChIKey is XOJXPNNEGGHAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O5/c19-10-2-1-3-11-16(10)18(17(23)22(11)6-15(20)21-24)7-25-12-5-14-13(4-9(12)18)26-8-27-14/h1-5,24H,6-8H2,(H2,20,21).
What are the key properties of 2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)-N'-hydroxyethanimidamide?
2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)-N'-hydroxyethanimidamide has a molecular weight of 387.78 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)-N'-hydroxyethanimidamide is sourced from PubChem (CID 86641003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).