2,3-dihydro-1H-inden-5-ylcarbamic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C22H24N4O4 — CID 87138556

IUPAC2,3-dihydro-1H-inden-5-ylcarbamic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C(O)Nc1ccc2c(c1)CCC2.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C10H11NO2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;12-10(13)11-9-5-4-7-2-1-3-8(7)6-9/h7H,1-6H2;4-6,11H,1-3H2,(H,12,13)
InChIKeyXWGXIPJFDORAQZ-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.45
Rot. Bonds4

About 2,3-dihydro-1H-inden-5-ylcarbamic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

2,3-dihydro-1H-inden-5-ylcarbamic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87138556) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-ylcarbamic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-5-ylcarbamic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87138556
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name2,3-dihydro-1H-inden-5-ylcarbamic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C(O)Nc1ccc2c(c1)CCC2.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C10H11NO2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;12-10(13)11-9-5-4-7-2-1-3-8(7)6-9/h7H,1-6H2;4-6,11H,1-3H2,(H,12,13)
InChIKeyXWGXIPJFDORAQZ-UHFFFAOYSA-N
XLogP1.45
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2,3-dihydro-1H-inden-5-ylcarbamic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione 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

N-(2,3-dihydro-1H-inden-5-yl)-2-pyrrolidin-1-ylacetamide
CID 1429488
N-(2,3-dihydro-1H-inden-5-yl)-2-oxoacetamide
CID 115165888
(2S)-1-(2,3-dihydro-1H-inden-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61185659
4-[4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)phenyl]piperazin-1-yl]benzoic acid
CID 59318101
N-(2,3-dihydro-1H-inden-5-yl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 26771500
N-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 8920973
(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamic acid
CID 121375550
N-(2,3-dihydro-1H-inden-5-yl)-2-sulfanylacetamide
CID 60650065
N-(2,3-dihydro-1H-inden-5-yl)-2-hydrazinyl-2-oxoacetamide
CID 43163947
1-(2,3-dihydro-1H-inden-5-ylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62095213
(1S,2R,3R,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98140554
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-pyrrolidin-1-ylpropanamide
CID 9275055

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-5-ylcarbamic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dihydro-1H-inden-5-ylcarbamic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87138556) is 2,3-dihydro-1H-inden-5-ylcarbamic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dihydro-1H-inden-5-ylcarbamic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dihydro-1H-inden-5-ylcarbamic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is O=C(O)Nc1ccc2c(c1)CCC2.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 2,3-dihydro-1H-inden-5-ylcarbamic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is XWGXIPJFDORAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C10H11NO2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;12-10(13)11-9-5-4-7-2-1-3-8(7)6-9/h7H,1-6H2;4-6,11H,1-3H2,(H,12,13).
What are the key properties of 2,3-dihydro-1H-inden-5-ylcarbamic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2,3-dihydro-1H-inden-5-ylcarbamic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 408.46 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-5-ylcarbamic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87138556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).