[4-[(9-ethylcarbazol-3-yl)methyl]piperazin-4-ium-1-yl]-(3-fluorophenyl)methanone

C26H27FN3O+ — CID 2165679

IUPAC[4-[(9-ethylcarbazol-3-yl)methyl]piperazin-4-ium-1-yl]-(3-fluorophenyl)methanone
SMILESCCn1c2ccccc2c2cc(C[NH+]3CCN(C(=O)c4cccc(F)c4)CC3)ccc21
InChIInChI=1S/C26H26FN3O/c1-2-30-24-9-4-3-8-22(24)23-16-19(10-11-25(23)30)18-28-12-14-29(15-13-28)26(31)20-6-5-7-21(27)17-20/h3-11,16-17H,2,12-15,18H2,1H3/p+1
InChIKeyBTPNUKYNSXPLND-UHFFFAOYSA-O
MW416.52 g/mol
LogP3.49
Rot. Bonds4

About [4-[(9-ethylcarbazol-3-yl)methyl]piperazin-4-ium-1-yl]-(3-fluorophenyl)methanone

[4-[(9-ethylcarbazol-3-yl)methyl]piperazin-4-ium-1-yl]-(3-fluorophenyl)methanone (PubChem CID 2165679) has the molecular formula C26H27FN3O+ and a molecular weight of 416.52 g/mol. Its IUPAC name is [4-[(9-ethylcarbazol-3-yl)methyl]piperazin-4-ium-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(9-ethylcarbazol-3-yl)methyl]piperazin-4-ium-1-yl]-(3-fluorophenyl)methanone
PubChem CID2165679
Molecular FormulaC26H27FN3O+
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name[4-[(9-ethylcarbazol-3-yl)methyl]piperazin-4-ium-1-yl]-(3-fluorophenyl)methanone
SMILESCCn1c2ccccc2c2cc(C[NH+]3CCN(C(=O)c4cccc(F)c4)CC3)ccc21
InChIInChI=1S/C26H26FN3O/c1-2-30-24-9-4-3-8-22(24)23-16-19(10-11-25(23)30)18-28-12-14-29(15-13-28)26(31)20-6-5-7-21(27)17-20/h3-11,16-17H,2,12-15,18H2,1H3/p+1
InChIKeyBTPNUKYNSXPLND-UHFFFAOYSA-O
XLogP3.49
TPSA29.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [4-[(9-ethylcarbazol-3-yl)methyl]piperazin-4-ium-1-yl]-(3-fluorophenyl)methanone with MolForge

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Related Compounds

(3-fluorophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 4755342
(3-fluorophenyl)-[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 3683624
azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone
CID 7114273
[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
CID 4744212
9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole
CID 7060320
(3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9397338
9-ethyl-3-[(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)methyl]carbazole
CID 7027663
[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 764804
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[9-[3-(4-methylpiperazin-1-yl)propyl]carbazol-3-yl]methanone
CID 118666931
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211
9-ethylcarbazole-3-carboxylic acid
CID 4912869

Frequently Asked Questions

What is the IUPAC name of [4-[(9-ethylcarbazol-3-yl)methyl]piperazin-4-ium-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-[(9-ethylcarbazol-3-yl)methyl]piperazin-4-ium-1-yl]-(3-fluorophenyl)methanone (CID 2165679) is [4-[(9-ethylcarbazol-3-yl)methyl]piperazin-4-ium-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-[(9-ethylcarbazol-3-yl)methyl]piperazin-4-ium-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-[(9-ethylcarbazol-3-yl)methyl]piperazin-4-ium-1-yl]-(3-fluorophenyl)methanone is CCn1c2ccccc2c2cc(C[NH+]3CCN(C(=O)c4cccc(F)c4)CC3)ccc21.
What is the InChIKey of [4-[(9-ethylcarbazol-3-yl)methyl]piperazin-4-ium-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is BTPNUKYNSXPLND-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26FN3O/c1-2-30-24-9-4-3-8-22(24)23-16-19(10-11-25(23)30)18-28-12-14-29(15-13-28)26(31)20-6-5-7-21(27)17-20/h3-11,16-17H,2,12-15,18H2,1H3/p+1.
What are the key properties of [4-[(9-ethylcarbazol-3-yl)methyl]piperazin-4-ium-1-yl]-(3-fluorophenyl)methanone?
[4-[(9-ethylcarbazol-3-yl)methyl]piperazin-4-ium-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 416.52 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(9-ethylcarbazol-3-yl)methyl]piperazin-4-ium-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 2165679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).