[(3S)-3-chloro-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]butyl]azanium

C19H20ClFN3O+ — CID 156664162

IUPAC[(3S)-3-chloro-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]butyl]azanium
SMILES[NH3+]CC[C@H](Cl)CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C19H19ClFN3O/c20-15(7-8-22)11-23-19(25)18-10-14-2-1-13(9-17(14)24-18)12-3-5-16(21)6-4-12/h1-6,9-10,15,24H,7-8,11,22H2,(H,23,25)/p+1/t15-/m0/s1
InChIKeyCLDNAYSVXQOSKB-HNNXBMFYSA-O
MW360.84 g/mol
LogP2.94
Rot. Bonds6

About [(3S)-3-chloro-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]butyl]azanium

[(3S)-3-chloro-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]butyl]azanium (PubChem CID 156664162) has the molecular formula C19H20ClFN3O+ and a molecular weight of 360.84 g/mol. Its IUPAC name is [(3S)-3-chloro-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]butyl]azanium.

Molecular Properties

Compound Name[(3S)-3-chloro-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]butyl]azanium
PubChem CID156664162
Molecular FormulaC19H20ClFN3O+
Molecular Weight360.84 g/mol
Exact Mass360.13
IUPAC Name[(3S)-3-chloro-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]butyl]azanium
SMILES[NH3+]CC[C@H](Cl)CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C19H19ClFN3O/c20-15(7-8-22)11-23-19(25)18-10-14-2-1-13(9-17(14)24-18)12-3-5-16(21)6-4-12/h1-6,9-10,15,24H,7-8,11,22H2,(H,23,25)/p+1/t15-/m0/s1
InChIKeyCLDNAYSVXQOSKB-HNNXBMFYSA-O
XLogP2.94
TPSA72.53 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-chloro-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]butyl]azanium?
The IUPAC name of [(3S)-3-chloro-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]butyl]azanium (CID 156664162) is [(3S)-3-chloro-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]butyl]azanium.
What is the SMILES notation for [(3S)-3-chloro-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]butyl]azanium?
The canonical SMILES for [(3S)-3-chloro-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]butyl]azanium is [NH3+]CC[C@H](Cl)CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1.
What is the InChIKey of [(3S)-3-chloro-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]butyl]azanium?
The InChIKey is CLDNAYSVXQOSKB-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H19ClFN3O/c20-15(7-8-22)11-23-19(25)18-10-14-2-1-13(9-17(14)24-18)12-3-5-16(21)6-4-12/h1-6,9-10,15,24H,7-8,11,22H2,(H,23,25)/p+1/t15-/m0/s1.
What are the key properties of [(3S)-3-chloro-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]butyl]azanium?
[(3S)-3-chloro-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]butyl]azanium has a molecular weight of 360.84 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-chloro-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]butyl]azanium is sourced from PubChem (CID 156664162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).