[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone

C24H28FN3O2 — CID 163426764

IUPAC[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone
SMILESCOCCn1c(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)cc2ccccc21
InChIInChI=1S/C24H28FN3O2/c1-30-13-12-28-22-5-3-2-4-19(22)15-23(28)24(29)27-10-8-18(9-11-27)20-14-17(16-26)6-7-21(20)25/h2-7,14-15,18H,8-13,16,26H2,1H3
InChIKeyANEOIJCOCKWUBE-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.91
Rot. Bonds6

About [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone

[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone (PubChem CID 163426764) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone.

Molecular Properties

Compound Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone
PubChem CID163426764
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone
SMILESCOCCn1c(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)cc2ccccc21
InChIInChI=1S/C24H28FN3O2/c1-30-13-12-28-22-5-3-2-4-19(22)15-23(28)24(29)27-10-8-18(9-11-27)20-14-17(16-26)6-7-21(20)25/h2-7,14-15,18H,8-13,16,26H2,1H3
InChIKeyANEOIJCOCKWUBE-UHFFFAOYSA-N
XLogP3.91
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Setipiprant
CID 49843471
Rhetsinine
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Cabamiquine
CID 71748268
6-fluoro-9-methyl-2-phenyl-4-(pyrrolidin-1-yl-carbonyl)-2,9-dihydro-1H-pyrido(3,4-b)indol-1-one
CID 9908378
3-(4-fluorophenylethylamino)-1-methyl-4-(2-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 25209788
Ezm-0414
CID 146395245
(5-fluoro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 4906599
Tarazepide
CID 10343641
2-(4-benzylpiperidine-1-carbonyl)-1H-indole-5-carboximidamide
CID 444980
1-(3-Carbamimidoyl-benzyl)-4-methyl-1H-indole-2-carboxylic acid 3,5-dimethyl-benzylamide
CID 446984
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 446985
3-Amidinobenzylindole carboxamide 2
CID 9828698

Frequently Asked Questions

What is the IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone?
The IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone (CID 163426764) is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone.
What is the SMILES notation for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone?
The canonical SMILES for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone is COCCn1c(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)cc2ccccc21.
What is the InChIKey of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone?
The InChIKey is ANEOIJCOCKWUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-30-13-12-28-22-5-3-2-4-19(22)15-23(28)24(29)27-10-8-18(9-11-27)20-14-17(16-26)6-7-21(20)25/h2-7,14-15,18H,8-13,16,26H2,1H3.
What are the key properties of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone?
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone has a molecular weight of 409.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)indol-2-yl]methanone is sourced from PubChem (CID 163426764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).