[(2S)-5-azaniumyl-5-cyclopropyl-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]azanium dichloride

C23H29Cl2FN4O — CID 135324301

IUPAC[(2S)-5-azaniumyl-5-cyclopropyl-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]azanium dichloride
SMILES[Cl-].[Cl-].[NH3+]C(CC[C@H]([NH3+])CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)C1CC1
InChIInChI=1S/C23H27FN4O.2ClH/c24-18-7-5-14(6-8-18)16-3-4-17-12-22(28-21(17)11-16)23(29)27-13-19(25)9-10-20(26)15-1-2-15;;/h3-8,11-12,15,19-20,28H,1-2,9-10,13,25-26H2,(H,27,29);2*1H/t19-,20?;;/m0../s1
InChIKeySCXMMZKALPLDMO-KGPLAMFJSA-N
MW467.42 g/mol
LogP-3.88
Rot. Bonds8

About [(2S)-5-azaniumyl-5-cyclopropyl-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]azanium dichloride

[(2S)-5-azaniumyl-5-cyclopropyl-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]azanium dichloride (PubChem CID 135324301) has the molecular formula C23H29Cl2FN4O and a molecular weight of 467.42 g/mol. Its IUPAC name is [(2S)-5-azaniumyl-5-cyclopropyl-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]azanium dichloride.

Molecular Properties

Compound Name[(2S)-5-azaniumyl-5-cyclopropyl-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]azanium dichloride
PubChem CID135324301
Molecular FormulaC23H29Cl2FN4O
Molecular Weight467.42 g/mol
Exact Mass466.17
IUPAC Name[(2S)-5-azaniumyl-5-cyclopropyl-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]azanium dichloride
SMILES[Cl-].[Cl-].[NH3+]C(CC[C@H]([NH3+])CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)C1CC1
InChIInChI=1S/C23H27FN4O.2ClH/c24-18-7-5-14(6-8-18)16-3-4-17-12-22(28-21(17)11-16)23(29)27-13-19(25)9-10-20(26)15-1-2-15;;/h3-8,11-12,15,19-20,28H,1-2,9-10,13,25-26H2,(H,27,29);2*1H/t19-,20?;;/m0../s1
InChIKeySCXMMZKALPLDMO-KGPLAMFJSA-N
XLogP-3.88
TPSA100.17 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 5-3.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Analyze [(2S)-5-azaniumyl-5-cyclopropyl-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]azanium dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-azaniumyl-5-cyclopropyl-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]azanium dichloride?
The IUPAC name of [(2S)-5-azaniumyl-5-cyclopropyl-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]azanium dichloride (CID 135324301) is [(2S)-5-azaniumyl-5-cyclopropyl-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]azanium dichloride.
What is the SMILES notation for [(2S)-5-azaniumyl-5-cyclopropyl-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]azanium dichloride?
The canonical SMILES for [(2S)-5-azaniumyl-5-cyclopropyl-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]azanium dichloride is [Cl-].[Cl-].[NH3+]C(CC[C@H]([NH3+])CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)C1CC1.
What is the InChIKey of [(2S)-5-azaniumyl-5-cyclopropyl-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]azanium dichloride?
The InChIKey is SCXMMZKALPLDMO-KGPLAMFJSA-N. The full InChI is InChI=1S/C23H27FN4O.2ClH/c24-18-7-5-14(6-8-18)16-3-4-17-12-22(28-21(17)11-16)23(29)27-13-19(25)9-10-20(26)15-1-2-15;;/h3-8,11-12,15,19-20,28H,1-2,9-10,13,25-26H2,(H,27,29);2*1H/t19-,20?;;/m0../s1.
What are the key properties of [(2S)-5-azaniumyl-5-cyclopropyl-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]azanium dichloride?
[(2S)-5-azaniumyl-5-cyclopropyl-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]azanium dichloride has a molecular weight of 467.42 g/mol, XLogP of -3.88, 8 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-azaniumyl-5-cyclopropyl-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]azanium dichloride is sourced from PubChem (CID 135324301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).