N'-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide

C29H33N5O4 — CID 40785289

IUPACN'-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
SMILESCOc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCc3c[nH]c4ccccc34)c3ccco3)CC2)cc1
InChIInChI=1S/C29H33N5O4/c1-37-23-10-8-22(9-11-23)33-14-16-34(17-15-33)26(27-7-4-18-38-27)20-32-29(36)28(35)30-13-12-21-19-31-25-6-3-2-5-24(21)25/h2-11,18-19,26,31H,12-17,20H2,1H3,(H,30,35)(H,32,36)/t26-/m0/s1
InChIKeyFYZWYPVDBTWATI-SANMLTNESA-N
MW515.61 g/mol
LogP3.11
Rot. Bonds9

About N'-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide

N'-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide (PubChem CID 40785289) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is N'-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
PubChem CID40785289
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC NameN'-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
SMILESCOc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCc3c[nH]c4ccccc34)c3ccco3)CC2)cc1
InChIInChI=1S/C29H33N5O4/c1-37-23-10-8-22(9-11-23)33-14-16-34(17-15-33)26(27-7-4-18-38-27)20-32-29(36)28(35)30-13-12-21-19-31-25-6-3-2-5-24(21)25/h2-11,18-19,26,31H,12-17,20H2,1H3,(H,30,35)(H,32,36)/t26-/m0/s1
InChIKeyFYZWYPVDBTWATI-SANMLTNESA-N
XLogP3.11
TPSA102.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
CID 12006004
N'-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 41234512
N'-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-(2-hydroxyethyl)oxamide
CID 7163027
N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 41234244
N-butyl-N'-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 7163023
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 108989627
N'-(2,2-dimethoxyethyl)-N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 16809973
N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylpropanamide
CID 16810000
N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylpropanamide
CID 7163085
N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 41234286
N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N'-propan-2-yloxamide
CID 7163067
2-[2-(1H-indol-3-yl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 109002314

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide?
The IUPAC name of N'-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide (CID 40785289) is N'-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide.
What is the SMILES notation for N'-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide?
The canonical SMILES for N'-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide is COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCc3c[nH]c4ccccc34)c3ccco3)CC2)cc1.
What is the InChIKey of N'-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide?
The InChIKey is FYZWYPVDBTWATI-SANMLTNESA-N. The full InChI is InChI=1S/C29H33N5O4/c1-37-23-10-8-22(9-11-23)33-14-16-34(17-15-33)26(27-7-4-18-38-27)20-32-29(36)28(35)30-13-12-21-19-31-25-6-3-2-5-24(21)25/h2-11,18-19,26,31H,12-17,20H2,1H3,(H,30,35)(H,32,36)/t26-/m0/s1.
What are the key properties of N'-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide?
N'-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide has a molecular weight of 515.61 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide is sourced from PubChem (CID 40785289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).