4-[(4-aminocyclohexyl)amino]-1-[6-(4-fluorophenyl)-1H-indol-2-yl]butan-1-one

C24H28FN3O — CID 159141899

IUPAC4-[(4-aminocyclohexyl)amino]-1-[6-(4-fluorophenyl)-1H-indol-2-yl]butan-1-one
SMILESNC1CCC(NCCCC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)CC1
InChIInChI=1S/C24H28FN3O/c25-19-7-5-16(6-8-19)17-3-4-18-15-23(28-22(18)14-17)24(29)2-1-13-27-21-11-9-20(26)10-12-21/h3-8,14-15,20-21,27-28H,1-2,9-13,26H2
InChIKeyKIEPAUAJXYSWLF-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.80
Rot. Bonds7

About 4-[(4-aminocyclohexyl)amino]-1-[6-(4-fluorophenyl)-1H-indol-2-yl]butan-1-one

4-[(4-aminocyclohexyl)amino]-1-[6-(4-fluorophenyl)-1H-indol-2-yl]butan-1-one (PubChem CID 159141899) has the molecular formula C24H28FN3O and a molecular weight of 393.51 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)amino]-1-[6-(4-fluorophenyl)-1H-indol-2-yl]butan-1-one.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)amino]-1-[6-(4-fluorophenyl)-1H-indol-2-yl]butan-1-one
PubChem CID159141899
Molecular FormulaC24H28FN3O
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC Name4-[(4-aminocyclohexyl)amino]-1-[6-(4-fluorophenyl)-1H-indol-2-yl]butan-1-one
SMILESNC1CCC(NCCCC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)CC1
InChIInChI=1S/C24H28FN3O/c25-19-7-5-16(6-8-19)17-3-4-18-15-23(28-22(18)14-17)24(29)2-1-13-27-21-11-9-20(26)10-12-21/h3-8,14-15,20-21,27-28H,1-2,9-13,26H2
InChIKeyKIEPAUAJXYSWLF-UHFFFAOYSA-N
XLogP4.80
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)amino]-1-[6-(4-fluorophenyl)-1H-indol-2-yl]butan-1-one?
The IUPAC name of 4-[(4-aminocyclohexyl)amino]-1-[6-(4-fluorophenyl)-1H-indol-2-yl]butan-1-one (CID 159141899) is 4-[(4-aminocyclohexyl)amino]-1-[6-(4-fluorophenyl)-1H-indol-2-yl]butan-1-one.
What is the SMILES notation for 4-[(4-aminocyclohexyl)amino]-1-[6-(4-fluorophenyl)-1H-indol-2-yl]butan-1-one?
The canonical SMILES for 4-[(4-aminocyclohexyl)amino]-1-[6-(4-fluorophenyl)-1H-indol-2-yl]butan-1-one is NC1CCC(NCCCC(=O)c2cc3ccc(-c4ccc(F)cc4)cc3[nH]2)CC1.
What is the InChIKey of 4-[(4-aminocyclohexyl)amino]-1-[6-(4-fluorophenyl)-1H-indol-2-yl]butan-1-one?
The InChIKey is KIEPAUAJXYSWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O/c25-19-7-5-16(6-8-19)17-3-4-18-15-23(28-22(18)14-17)24(29)2-1-13-27-21-11-9-20(26)10-12-21/h3-8,14-15,20-21,27-28H,1-2,9-13,26H2.
What are the key properties of 4-[(4-aminocyclohexyl)amino]-1-[6-(4-fluorophenyl)-1H-indol-2-yl]butan-1-one?
4-[(4-aminocyclohexyl)amino]-1-[6-(4-fluorophenyl)-1H-indol-2-yl]butan-1-one has a molecular weight of 393.51 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)amino]-1-[6-(4-fluorophenyl)-1H-indol-2-yl]butan-1-one is sourced from PubChem (CID 159141899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).