[4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone

C25H30FN3O2 — CID 169087243

IUPAC[4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(CNCCCc3c[nH]c4ccc(F)cc34)CC2)cc1
InChIInChI=1S/C25H30FN3O2/c1-31-22-7-4-19(5-8-22)25(30)29-13-10-18(11-14-29)16-27-12-2-3-20-17-28-24-9-6-21(26)15-23(20)24/h4-9,15,17-18,27-28H,2-3,10-14,16H2,1H3
InChIKeyNDJVCQUKCYXDPU-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.39
Rot. Bonds8

About [4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone

[4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 169087243) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is [4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID169087243
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name[4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(CNCCCc3c[nH]c4ccc(F)cc34)CC2)cc1
InChIInChI=1S/C25H30FN3O2/c1-31-22-7-4-19(5-8-22)25(30)29-13-10-18(11-14-29)16-27-12-2-3-20-17-28-24-9-6-21(26)15-23(20)24/h4-9,15,17-18,27-28H,2-3,10-14,16H2,1H3
InChIKeyNDJVCQUKCYXDPU-UHFFFAOYSA-N
XLogP4.39
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-fluoro-1H-indol-3-yl)-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone
CID 139906828
1-[3-(5-fluoro-1H-indol-3-yl)propylcarbamoyl]piperidine-4-carboxylic acid
CID 122013428
3-[3-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72734844
[4-(4-fluorophenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396932
2-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 50768064
6-(cyclopropylmethylamino)-N-[3-(5-fluoro-1H-indol-3-yl)propyl]pyridine-3-carboxamide
CID 146083897
tert-butyl 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111972126
[4-(2,4-difluorophenoxy)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645123
N-[3-(5-fluoro-1H-indol-3-yl)propyl]pentan-1-amine
CID 141110811
(3,4-dimethoxyphenyl)-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methanone
CID 113087390
methyl N-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamate
CID 110731487
2-(4-fluorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 55574750

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone (CID 169087243) is [4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCC(CNCCCc3c[nH]c4ccc(F)cc34)CC2)cc1.
What is the InChIKey of [4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is NDJVCQUKCYXDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-31-22-7-4-19(5-8-22)25(30)29-13-10-18(11-14-29)16-27-12-2-3-20-17-28-24-9-6-21(26)15-23(20)24/h4-9,15,17-18,27-28H,2-3,10-14,16H2,1H3.
What are the key properties of [4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone?
[4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 423.53 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 169087243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).