ethane;2-[(4-fluorophenyl)methoxy]acetaldehyde;N-[2-(1H-indol-3-yl)ethyl]-4-[2-(methylamino)ethyl]piperidine-1-carboxamide;methyl formate

C32H47FN4O5 — CID 143299279

IUPACethane;2-[(4-fluorophenyl)methoxy]acetaldehyde;N-[2-(1H-indol-3-yl)ethyl]-4-[2-(methylamino)ethyl]piperidine-1-carboxamide;methyl formate
SMILESCC.CNCCC1CCN(C(=O)NCCc2c[nH]c3ccccc23)CC1.COC=O.O=CCOCc1ccc(F)cc1
InChIInChI=1S/C19H28N4O.C9H9FO2.C2H4O2.C2H6/c1-20-10-6-15-8-12-23(13-9-15)19(24)21-11-7-16-14-22-18-5-3-2-4-17(16)18;10-9-3-1-8(2-4-9)7-12-6-5-11;1-4-2-3;1-2/h2-5,14-15,20,22H,6-13H2,1H3,(H,21,24);1-5H,6-7H2;2H,1H3;1-2H3
InChIKeyRUMYJTNUVVITPF-UHFFFAOYSA-N
MW586.75 g/mol
LogP5.10
Rot. Bonds11

About ethane;2-[(4-fluorophenyl)methoxy]acetaldehyde;N-[2-(1H-indol-3-yl)ethyl]-4-[2-(methylamino)ethyl]piperidine-1-carboxamide;methyl formate

ethane;2-[(4-fluorophenyl)methoxy]acetaldehyde;N-[2-(1H-indol-3-yl)ethyl]-4-[2-(methylamino)ethyl]piperidine-1-carboxamide;methyl formate (PubChem CID 143299279) has the molecular formula C32H47FN4O5 and a molecular weight of 586.75 g/mol. Its IUPAC name is ethane;2-[(4-fluorophenyl)methoxy]acetaldehyde;N-[2-(1H-indol-3-yl)ethyl]-4-[2-(methylamino)ethyl]piperidine-1-carboxamide;methyl formate.

Molecular Properties

Compound Nameethane;2-[(4-fluorophenyl)methoxy]acetaldehyde;N-[2-(1H-indol-3-yl)ethyl]-4-[2-(methylamino)ethyl]piperidine-1-carboxamide;methyl formate
PubChem CID143299279
Molecular FormulaC32H47FN4O5
Molecular Weight586.75 g/mol
Exact Mass586.35
IUPAC Nameethane;2-[(4-fluorophenyl)methoxy]acetaldehyde;N-[2-(1H-indol-3-yl)ethyl]-4-[2-(methylamino)ethyl]piperidine-1-carboxamide;methyl formate
SMILESCC.CNCCC1CCN(C(=O)NCCc2c[nH]c3ccccc23)CC1.COC=O.O=CCOCc1ccc(F)cc1
InChIInChI=1S/C19H28N4O.C9H9FO2.C2H4O2.C2H6/c1-20-10-6-15-8-12-23(13-9-15)19(24)21-11-7-16-14-22-18-5-3-2-4-17(16)18;10-9-3-1-8(2-4-9)7-12-6-5-11;1-4-2-3;1-2/h2-5,14-15,20,22H,6-13H2,1H3,(H,21,24);1-5H,6-7H2;2H,1H3;1-2H3
InChIKeyRUMYJTNUVVITPF-UHFFFAOYSA-N
XLogP5.10
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.75
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)methoxy]-N-[2-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]ethyl]acetamide
CID 11952791
N-[2-(1H-indol-3-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 55457795
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 108989627
N-benzyl-4-[2-(methylamino)ethyl]piperidine-1-carboxamide
CID 107654135
4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 42378837
N-[2-(4-fluorophenyl)ethyl]-2-[2-(1H-indol-3-yl)ethylamino]acetamide
CID 109000531
4-N-[2-(1H-indol-3-yl)ethyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 26710672
N-[2-(1H-indol-3-yl)ethyl]-4-(thian-4-yl)piperazine-1-carboxamide
CID 119065686
3-(hydroxymethyl)-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxamide
CID 84597590
2-[4-(4-fluorophenoxy)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 46981333
(6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 129402017
1-(2-cyclohexylethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108888651

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(4-fluorophenyl)methoxy]acetaldehyde;N-[2-(1H-indol-3-yl)ethyl]-4-[2-(methylamino)ethyl]piperidine-1-carboxamide;methyl formate?
The IUPAC name of ethane;2-[(4-fluorophenyl)methoxy]acetaldehyde;N-[2-(1H-indol-3-yl)ethyl]-4-[2-(methylamino)ethyl]piperidine-1-carboxamide;methyl formate (CID 143299279) is ethane;2-[(4-fluorophenyl)methoxy]acetaldehyde;N-[2-(1H-indol-3-yl)ethyl]-4-[2-(methylamino)ethyl]piperidine-1-carboxamide;methyl formate.
What is the SMILES notation for ethane;2-[(4-fluorophenyl)methoxy]acetaldehyde;N-[2-(1H-indol-3-yl)ethyl]-4-[2-(methylamino)ethyl]piperidine-1-carboxamide;methyl formate?
The canonical SMILES for ethane;2-[(4-fluorophenyl)methoxy]acetaldehyde;N-[2-(1H-indol-3-yl)ethyl]-4-[2-(methylamino)ethyl]piperidine-1-carboxamide;methyl formate is CC.CNCCC1CCN(C(=O)NCCc2c[nH]c3ccccc23)CC1.COC=O.O=CCOCc1ccc(F)cc1.
What is the InChIKey of ethane;2-[(4-fluorophenyl)methoxy]acetaldehyde;N-[2-(1H-indol-3-yl)ethyl]-4-[2-(methylamino)ethyl]piperidine-1-carboxamide;methyl formate?
The InChIKey is RUMYJTNUVVITPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.C9H9FO2.C2H4O2.C2H6/c1-20-10-6-15-8-12-23(13-9-15)19(24)21-11-7-16-14-22-18-5-3-2-4-17(16)18;10-9-3-1-8(2-4-9)7-12-6-5-11;1-4-2-3;1-2/h2-5,14-15,20,22H,6-13H2,1H3,(H,21,24);1-5H,6-7H2;2H,1H3;1-2H3.
What are the key properties of ethane;2-[(4-fluorophenyl)methoxy]acetaldehyde;N-[2-(1H-indol-3-yl)ethyl]-4-[2-(methylamino)ethyl]piperidine-1-carboxamide;methyl formate?
ethane;2-[(4-fluorophenyl)methoxy]acetaldehyde;N-[2-(1H-indol-3-yl)ethyl]-4-[2-(methylamino)ethyl]piperidine-1-carboxamide;methyl formate has a molecular weight of 586.75 g/mol, XLogP of 5.10, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(4-fluorophenyl)methoxy]acetaldehyde;N-[2-(1H-indol-3-yl)ethyl]-4-[2-(methylamino)ethyl]piperidine-1-carboxamide;methyl formate is sourced from PubChem (CID 143299279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).