[1-[(2S)-2-aminopropyl]-6-chloroindol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C22H24ClFN4O — CID 46898555

IUPAC[1-[(2S)-2-aminopropyl]-6-chloroindol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESC[C@H](N)Cn1cc(C(=O)N2CCN(c3ccccc3F)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C22H24ClFN4O/c1-15(25)13-28-14-18(17-7-6-16(23)12-21(17)28)22(29)27-10-8-26(9-11-27)20-5-3-2-4-19(20)24/h2-7,12,14-15H,8-11,13,25H2,1H3/t15-/m0/s1
InChIKeyHYEFXWSSMYXEPA-HNNXBMFYSA-N
MW414.91 g/mol
LogP3.74
Rot. Bonds4

About [1-[(2S)-2-aminopropyl]-6-chloroindol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[1-[(2S)-2-aminopropyl]-6-chloroindol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 46898555) has the molecular formula C22H24ClFN4O and a molecular weight of 414.91 g/mol. Its IUPAC name is [1-[(2S)-2-aminopropyl]-6-chloroindol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2S)-2-aminopropyl]-6-chloroindol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID46898555
Molecular FormulaC22H24ClFN4O
Molecular Weight414.91 g/mol
Exact Mass414.16
IUPAC Name[1-[(2S)-2-aminopropyl]-6-chloroindol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESC[C@H](N)Cn1cc(C(=O)N2CCN(c3ccccc3F)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C22H24ClFN4O/c1-15(25)13-28-14-18(17-7-6-16(23)12-21(17)28)22(29)27-10-8-26(9-11-27)20-5-3-2-4-19(20)24/h2-7,12,14-15H,8-11,13,25H2,1H3/t15-/m0/s1
InChIKeyHYEFXWSSMYXEPA-HNNXBMFYSA-N
XLogP3.74
TPSA54.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[6-chloro-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]indol-1-yl]ethyl]ethanesulfonamide
CID 90919643
[6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 56839963
(2,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1332392
1,5-bis[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one
CID 174548474
2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 60510749
1-[6-chloro-3-(4-phenylpiperazine-1-carbonyl)indol-1-yl]ethanone
CID 113213107
(2S)-2-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119827006
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 808454
(2-aminophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3648748
[1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 55914067
2-[6-chloro-3-[4-(2-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]indol-1-yl]-N-methylacetamide
CID 59429679
N-(2-aminoethyl)-2-[6-chloro-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]indol-1-yl]acetamide
CID 59429610

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-aminopropyl]-6-chloroindol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[(2S)-2-aminopropyl]-6-chloroindol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 46898555) is [1-[(2S)-2-aminopropyl]-6-chloroindol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(2S)-2-aminopropyl]-6-chloroindol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[(2S)-2-aminopropyl]-6-chloroindol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is C[C@H](N)Cn1cc(C(=O)N2CCN(c3ccccc3F)CC2)c2ccc(Cl)cc21.
What is the InChIKey of [1-[(2S)-2-aminopropyl]-6-chloroindol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is HYEFXWSSMYXEPA-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24ClFN4O/c1-15(25)13-28-14-18(17-7-6-16(23)12-21(17)28)22(29)27-10-8-26(9-11-27)20-5-3-2-4-19(20)24/h2-7,12,14-15H,8-11,13,25H2,1H3/t15-/m0/s1.
What are the key properties of [1-[(2S)-2-aminopropyl]-6-chloroindol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[1-[(2S)-2-aminopropyl]-6-chloroindol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 414.91 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-2-aminopropyl]-6-chloroindol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46898555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).