2-[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]ethyl-(diaminomethylidene)azanium formate

C21H23ClFN5O4 — CID 71718883

About 2-[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]ethyl-(diaminomethylidene)azanium formate

2-[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]ethyl-(diaminomethylidene)azanium formate (PubChem CID 71718883) has the molecular formula C21H23ClFN5O4 and a molecular weight of 463.90 g/mol. Its IUPAC name is 2-[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]ethyl-(diaminomethylidene)azanium formate.

Molecular Properties

• Compound Name: 2-[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]ethyl-(diaminomethylidene)azanium formate
• PubChem CID: 71718883
• Molecular Formula: C21H23ClFN5O4
• Molecular Weight: 463.90 g/mol
• Exact Mass: 463.14
• IUPAC Name: 2-[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]ethyl-(diaminomethylidene)azanium formate
• SMILES: NC(N)=[NH+]CC[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1.O=C[O-]
• InChI: InChI=1S/C20H21ClFN5O2.CH2O2/c21-15-6-5-13(10-16(15)22)26-18(28)19(29)27-17-12(7-8-25-20(23)24)9-11-3-1-2-4-14(11)17;2-1-3/h1-6,10,12,17H,7-9H2,(H,26,28)(H,27,29)(H4,23,24,25);1H,(H,2,3)/t12-,17+;/m0./s1
• InChIKey: ROQKQBHXMOXYAT-LWHGMNCYSA-N
• XLogP: -1.44
• TPSA: 164.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.90
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]ethyl-(diaminomethylidene)azanium formate?

The IUPAC name of 2-[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]ethyl-(diaminomethylidene)azanium formate (CID 71718883) is 2-[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]ethyl-(diaminomethylidene)azanium formate.

What is the SMILES notation for 2-[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]ethyl-(diaminomethylidene)azanium formate?

The canonical SMILES for 2-[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]ethyl-(diaminomethylidene)azanium formate is NC(N)=[NH+]CC[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1.O=C[O-].

What is the InChIKey of 2-[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]ethyl-(diaminomethylidene)azanium formate?

The InChIKey is ROQKQBHXMOXYAT-LWHGMNCYSA-N. The full InChI is InChI=1S/C20H21ClFN5O2.CH2O2/c21-15-6-5-13(10-16(15)22)26-18(28)19(29)27-17-12(7-8-25-20(23)24)9-11-3-1-2-4-14(11)17;2-1-3/h1-6,10,12,17H,7-9H2,(H,26,28)(H,27,29)(H4,23,24,25);1H,(H,2,3)/t12-,17+;/m0./s1.

What are the key properties of 2-[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]ethyl-(diaminomethylidene)azanium formate?

2-[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]ethyl-(diaminomethylidene)azanium formate has a molecular weight of 463.90 g/mol, XLogP of -1.44, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]ethyl-(diaminomethylidene)azanium formate is sourced from PubChem (CID 71718883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).