[(1S,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-(diaminomethylidene)azanium formate

C20H20ClFN4O4 — CID 160903412

IUPAC[(1S,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-(diaminomethylidene)azanium formate
SMILESNC(N)=[NH+][C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Cc1ccc(Cl)c(F)c1.O=C[O-]
InChIInChI=1S/C19H18ClFN4O2.CH2O2/c20-13-6-5-10(7-14(13)21)8-16(26)18(27)25-17-12-4-2-1-3-11(12)9-15(17)24-19(22)23;2-1-3/h1-7,15,17H,8-9H2,(H,25,27)(H4,22,23,24);1H,(H,2,3)/t15-,17-;/m0./s1
InChIKeySPURVFYHNJNOSZ-NBLXOJGSSA-N
MW434.86 g/mol
LogP-1.91
Rot. Bonds5

About [(1S,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-(diaminomethylidene)azanium formate

[(1S,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-(diaminomethylidene)azanium formate (PubChem CID 160903412) has the molecular formula C20H20ClFN4O4 and a molecular weight of 434.86 g/mol. Its IUPAC name is [(1S,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-(diaminomethylidene)azanium formate.

Molecular Properties

Compound Name[(1S,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-(diaminomethylidene)azanium formate
PubChem CID160903412
Molecular FormulaC20H20ClFN4O4
Molecular Weight434.86 g/mol
Exact Mass434.12
IUPAC Name[(1S,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-(diaminomethylidene)azanium formate
SMILESNC(N)=[NH+][C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Cc1ccc(Cl)c(F)c1.O=C[O-]
InChIInChI=1S/C19H18ClFN4O2.CH2O2/c20-13-6-5-10(7-14(13)21)8-16(26)18(27)25-17-12-4-2-1-3-11(12)9-15(17)24-19(22)23;2-1-3/h1-7,15,17H,8-9H2,(H,25,27)(H4,22,23,24);1H,(H,2,3)/t15-,17-;/m0./s1
InChIKeySPURVFYHNJNOSZ-NBLXOJGSSA-N
XLogP-1.91
TPSA152.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 5-1.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide
CID 157193523
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
3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide;[(1R,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfonate
CID 158680676
N'-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]oxamide
CID 46198843
3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-[(diaminomethylideneamino)methyl]-5-[[methyl(propyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide
CID 158420580
1-(4-chloro-3-fluorophenyl)-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 110907999
2-[(4-chloro-3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-ol
CID 107885946
N-[(1R,2R)-2-[[[amino-[2-[[N'-[[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamimidoyl]amino]ethylamino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide
CID 155396740
2-(4-chloro-3-fluorophenyl)-1-cyclopropylethanone
CID 107883911
N-(2-chloro-2,3-dihydro-1H-inden-1-yl)-2-(3-fluorophenyl)acetamide
CID 114302053
2-(2-chloro-6-fluorophenyl)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide
CID 110903629
tert-butyl 3-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]piperidine-1-carboxylate
CID 161470649

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-(diaminomethylidene)azanium formate?
The IUPAC name of [(1S,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-(diaminomethylidene)azanium formate (CID 160903412) is [(1S,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-(diaminomethylidene)azanium formate.
What is the SMILES notation for [(1S,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-(diaminomethylidene)azanium formate?
The canonical SMILES for [(1S,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-(diaminomethylidene)azanium formate is NC(N)=[NH+][C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Cc1ccc(Cl)c(F)c1.O=C[O-].
What is the InChIKey of [(1S,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-(diaminomethylidene)azanium formate?
The InChIKey is SPURVFYHNJNOSZ-NBLXOJGSSA-N. The full InChI is InChI=1S/C19H18ClFN4O2.CH2O2/c20-13-6-5-10(7-14(13)21)8-16(26)18(27)25-17-12-4-2-1-3-11(12)9-15(17)24-19(22)23;2-1-3/h1-7,15,17H,8-9H2,(H,25,27)(H4,22,23,24);1H,(H,2,3)/t15-,17-;/m0./s1.
What are the key properties of [(1S,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-(diaminomethylidene)azanium formate?
[(1S,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-(diaminomethylidene)azanium formate has a molecular weight of 434.86 g/mol, XLogP of -1.91, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-(diaminomethylidene)azanium formate is sourced from PubChem (CID 160903412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).