ethane;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[(3-propyl-1H-indol-5-yl)oxy]ethanone

C28H38N4O2 — CID 90905106

IUPACethane;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[(3-propyl-1H-indol-5-yl)oxy]ethanone
SMILESCC.CC.[C-]#[N+]c1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCC)c4c3)CC2)cc1
InChIInChI=1S/C24H26N4O2.2C2H6/c1-3-4-18-16-26-23-10-9-21(15-22(18)23)30-17-24(29)28-13-11-27(12-14-28)20-7-5-19(25-2)6-8-20;2*1-2/h5-10,15-16,26H,3-4,11-14,17H2,1H3;2*1-2H3
InChIKeyYFUJKWPBQYJTMF-UHFFFAOYSA-N
MW462.64 g/mol
LogP6.45
Rot. Bonds6

About ethane;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[(3-propyl-1H-indol-5-yl)oxy]ethanone

ethane;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[(3-propyl-1H-indol-5-yl)oxy]ethanone (PubChem CID 90905106) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is ethane;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[(3-propyl-1H-indol-5-yl)oxy]ethanone.

Molecular Properties

Compound Nameethane;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[(3-propyl-1H-indol-5-yl)oxy]ethanone
PubChem CID90905106
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Nameethane;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[(3-propyl-1H-indol-5-yl)oxy]ethanone
SMILESCC.CC.[C-]#[N+]c1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCC)c4c3)CC2)cc1
InChIInChI=1S/C24H26N4O2.2C2H6/c1-3-4-18-16-26-23-10-9-21(15-22(18)23)30-17-24(29)28-13-11-27(12-14-28)20-7-5-19(25-2)6-8-20;2*1-2/h5-10,15-16,26H,3-4,11-14,17H2,1H3;2*1-2H3
InChIKeyYFUJKWPBQYJTMF-UHFFFAOYSA-N
XLogP6.45
TPSA52.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[5-[2-[4-(4-cyanophenyl)piperazin-1-yl]-2-oxoethoxy]-1H-indol-3-yl]ethylazanium
CID 137349273
N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]-2-phenylacetamide
CID 19691157
N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride
CID 19691093
2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]ethanone
CID 15411583
2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid
CID 18504838
6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
CID 19691191
5-ethoxy-3-propyl-1H-indole;formic acid
CID 142107070
N-[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
CID 19691119
N-[4-[[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]sulfamoyl]phenyl]acetamide;hydrochloride
CID 19691180
2-[2-(1H-indol-3-yl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 109002314
2-(1H-indol-3-yl)-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 55810440
(5-methoxy-1H-indol-3-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 113206035

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[(3-propyl-1H-indol-5-yl)oxy]ethanone?
The IUPAC name of ethane;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[(3-propyl-1H-indol-5-yl)oxy]ethanone (CID 90905106) is ethane;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[(3-propyl-1H-indol-5-yl)oxy]ethanone.
What is the SMILES notation for ethane;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[(3-propyl-1H-indol-5-yl)oxy]ethanone?
The canonical SMILES for ethane;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[(3-propyl-1H-indol-5-yl)oxy]ethanone is CC.CC.[C-]#[N+]c1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCC)c4c3)CC2)cc1.
What is the InChIKey of ethane;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[(3-propyl-1H-indol-5-yl)oxy]ethanone?
The InChIKey is YFUJKWPBQYJTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2.2C2H6/c1-3-4-18-16-26-23-10-9-21(15-22(18)23)30-17-24(29)28-13-11-27(12-14-28)20-7-5-19(25-2)6-8-20;2*1-2/h5-10,15-16,26H,3-4,11-14,17H2,1H3;2*1-2H3.
What are the key properties of ethane;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[(3-propyl-1H-indol-5-yl)oxy]ethanone?
ethane;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[(3-propyl-1H-indol-5-yl)oxy]ethanone has a molecular weight of 462.64 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[(3-propyl-1H-indol-5-yl)oxy]ethanone is sourced from PubChem (CID 90905106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).