azane;[(4S)-4-chloro-5-[[6-(4-fluorophenyl)-3H-indole-2-carbonyl]amino]pentyl]-(diaminomethylidene)azanium;chloride

C21H27Cl2FN6O — CID 158062890

IUPACazane;[(4S)-4-chloro-5-[[6-(4-fluorophenyl)-3H-indole-2-carbonyl]amino]pentyl]-(diaminomethylidene)azanium;chloride
SMILESN.NC(N)=[NH+]CCC[C@H](Cl)CNC(=O)C1=Nc2cc(-c3ccc(F)cc3)ccc2C1.[Cl-]
InChIInChI=1S/C21H23ClFN5O.ClH.H3N/c22-16(2-1-9-26-21(24)25)12-27-20(29)19-11-15-4-3-14(10-18(15)28-19)13-5-7-17(23)8-6-13;;/h3-8,10,16H,1-2,9,11-12H2,(H,27,29)(H4,24,25,26);1H;1H3/t16-;;/m0../s1
InChIKeyNGDROSZGDOZFHW-SQKCAUCHSA-N
MW469.39 g/mol
LogP-1.85
Rot. Bonds8

About azane;[(4S)-4-chloro-5-[[6-(4-fluorophenyl)-3H-indole-2-carbonyl]amino]pentyl]-(diaminomethylidene)azanium;chloride

azane;[(4S)-4-chloro-5-[[6-(4-fluorophenyl)-3H-indole-2-carbonyl]amino]pentyl]-(diaminomethylidene)azanium;chloride (PubChem CID 158062890) has the molecular formula C21H27Cl2FN6O and a molecular weight of 469.39 g/mol. Its IUPAC name is azane;[(4S)-4-chloro-5-[[6-(4-fluorophenyl)-3H-indole-2-carbonyl]amino]pentyl]-(diaminomethylidene)azanium;chloride.

Molecular Properties

Compound Nameazane;[(4S)-4-chloro-5-[[6-(4-fluorophenyl)-3H-indole-2-carbonyl]amino]pentyl]-(diaminomethylidene)azanium;chloride
PubChem CID158062890
Molecular FormulaC21H27Cl2FN6O
Molecular Weight469.39 g/mol
Exact Mass468.16
IUPAC Nameazane;[(4S)-4-chloro-5-[[6-(4-fluorophenyl)-3H-indole-2-carbonyl]amino]pentyl]-(diaminomethylidene)azanium;chloride
SMILESN.NC(N)=[NH+]CCC[C@H](Cl)CNC(=O)C1=Nc2cc(-c3ccc(F)cc3)ccc2C1.[Cl-]
InChIInChI=1S/C21H23ClFN5O.ClH.H3N/c22-16(2-1-9-26-21(24)25)12-27-20(29)19-11-15-4-3-14(10-18(15)28-19)13-5-7-17(23)8-6-13;;/h3-8,10,16H,1-2,9,11-12H2,(H,27,29)(H4,24,25,26);1H;1H3/t16-;;/m0../s1
InChIKeyNGDROSZGDOZFHW-SQKCAUCHSA-N
XLogP-1.85
TPSA142.47 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 5-1.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-chloro-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]butyl]azanium
CID 156664162
N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride
CID 135324109
N-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide
CID 137385157
N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 47076397
N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-6-(4-fluorophenyl)-1H-benzimidazole-2-carboxamide
CID 142426079
N-(2,5-dichloropentyl)-4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzamide
CID 18415821
N-(3-amino-2-methylpropyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide;hydrochloride
CID 119997336
N-(2,5-dihydroxypentyl)-5-(4-fluorophenyl)-1H-indole-2-carboxamide
CID 175334673
N-(2,5-diaminohexyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide
CID 135324352
[(2S)-5-azaniumyl-5-cyclopropyl-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]azanium dichloride
CID 135324301
N-(2,5-diaminopentyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]benzimidazole-2-carboxamide
CID 135324542
N-(2,5-diaminopentyl)-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide
CID 135324548

Frequently Asked Questions

What is the IUPAC name of azane;[(4S)-4-chloro-5-[[6-(4-fluorophenyl)-3H-indole-2-carbonyl]amino]pentyl]-(diaminomethylidene)azanium;chloride?
The IUPAC name of azane;[(4S)-4-chloro-5-[[6-(4-fluorophenyl)-3H-indole-2-carbonyl]amino]pentyl]-(diaminomethylidene)azanium;chloride (CID 158062890) is azane;[(4S)-4-chloro-5-[[6-(4-fluorophenyl)-3H-indole-2-carbonyl]amino]pentyl]-(diaminomethylidene)azanium;chloride.
What is the SMILES notation for azane;[(4S)-4-chloro-5-[[6-(4-fluorophenyl)-3H-indole-2-carbonyl]amino]pentyl]-(diaminomethylidene)azanium;chloride?
The canonical SMILES for azane;[(4S)-4-chloro-5-[[6-(4-fluorophenyl)-3H-indole-2-carbonyl]amino]pentyl]-(diaminomethylidene)azanium;chloride is N.NC(N)=[NH+]CCC[C@H](Cl)CNC(=O)C1=Nc2cc(-c3ccc(F)cc3)ccc2C1.[Cl-].
What is the InChIKey of azane;[(4S)-4-chloro-5-[[6-(4-fluorophenyl)-3H-indole-2-carbonyl]amino]pentyl]-(diaminomethylidene)azanium;chloride?
The InChIKey is NGDROSZGDOZFHW-SQKCAUCHSA-N. The full InChI is InChI=1S/C21H23ClFN5O.ClH.H3N/c22-16(2-1-9-26-21(24)25)12-27-20(29)19-11-15-4-3-14(10-18(15)28-19)13-5-7-17(23)8-6-13;;/h3-8,10,16H,1-2,9,11-12H2,(H,27,29)(H4,24,25,26);1H;1H3/t16-;;/m0../s1.
What are the key properties of azane;[(4S)-4-chloro-5-[[6-(4-fluorophenyl)-3H-indole-2-carbonyl]amino]pentyl]-(diaminomethylidene)azanium;chloride?
azane;[(4S)-4-chloro-5-[[6-(4-fluorophenyl)-3H-indole-2-carbonyl]amino]pentyl]-(diaminomethylidene)azanium;chloride has a molecular weight of 469.39 g/mol, XLogP of -1.85, 8 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[(4S)-4-chloro-5-[[6-(4-fluorophenyl)-3H-indole-2-carbonyl]amino]pentyl]-(diaminomethylidene)azanium;chloride is sourced from PubChem (CID 158062890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).