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

C22H18ClN3O6 — CID 75110103

IUPAC[[1-amino-2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylidene]amino] cyclopropanecarboxylate
SMILESNC(CN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(Cl)cccc21)=NOC(=O)C1CC1
InChIInChI=1S/C22H18ClN3O6/c23-13-2-1-3-14-19(13)22(9-29-15-7-17-16(6-12(15)22)30-10-31-17)21(28)26(14)8-18(24)25-32-20(27)11-4-5-11/h1-3,6-7,11H,4-5,8-10H2,(H2,24,25)
InChIKeyOQDIVEMNAOEEBJ-UHFFFAOYSA-N
MW455.85 g/mol
LogP2.32
Rot. Bonds4

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

[[1-amino-2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylidene]amino] cyclopropanecarboxylate (PubChem CID 75110103) has the molecular formula C22H18ClN3O6 and a molecular weight of 455.85 g/mol. Its IUPAC name is [[1-amino-2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylidene]amino] cyclopropanecarboxylate.

Molecular Properties

Compound Name[[1-amino-2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylidene]amino] cyclopropanecarboxylate
PubChem CID75110103
Molecular FormulaC22H18ClN3O6
Molecular Weight455.85 g/mol
Exact Mass455.09
IUPAC Name[[1-amino-2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylidene]amino] cyclopropanecarboxylate
SMILESNC(CN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(Cl)cccc21)=NOC(=O)C1CC1
InChIInChI=1S/C22H18ClN3O6/c23-13-2-1-3-14-19(13)22(9-29-15-7-17-16(6-12(15)22)30-10-31-17)21(28)26(14)8-18(24)25-32-20(27)11-4-5-11/h1-3,6-7,11H,4-5,8-10H2,(H2,24,25)
InChIKeyOQDIVEMNAOEEBJ-UHFFFAOYSA-N
XLogP2.32
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.85
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[1-amino-2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylidene]amino] cyclopropanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)-N'-hydroxyethanimidamide
CID 86641003
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
N-methyl-2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)-N-phenylacetamide
CID 66642704
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-(2,6-dimethylphenyl)-2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)acetamide
CID 11998201
N-(3-methoxyphenyl)-2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)acetamide
CID 66641841
4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride
CID 87087377
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-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]cyclopentanecarboxamide
CID 66642533
N-[(3-methoxyphenyl)methyl]-2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)acetamide
CID 66641868

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylidene]amino] cyclopropanecarboxylate?
The IUPAC name of [[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) is [[1-amino-2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylidene]amino] cyclopropanecarboxylate.
What is the SMILES notation for [[1-amino-2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylidene]amino] cyclopropanecarboxylate?
The canonical SMILES for [[1-amino-2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylidene]amino] cyclopropanecarboxylate is NC(CN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(Cl)cccc21)=NOC(=O)C1CC1.
What is the InChIKey of [[1-amino-2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylidene]amino] cyclopropanecarboxylate?
The InChIKey is OQDIVEMNAOEEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O6/c23-13-2-1-3-14-19(13)22(9-29-15-7-17-16(6-12(15)22)30-10-31-17)21(28)26(14)8-18(24)25-32-20(27)11-4-5-11/h1-3,6-7,11H,4-5,8-10H2,(H2,24,25).
What are the key properties of [[1-amino-2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylidene]amino] cyclopropanecarboxylate?
[[1-amino-2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylidene]amino] cyclopropanecarboxylate has a molecular weight of 455.85 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(4'-chloro-2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethylidene]amino] cyclopropanecarboxylate is sourced from PubChem (CID 75110103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).