N-[(2S)-3-(1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide

C24H28N4O3 — CID 2450094

IUPACN-[(2S)-3-(1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCOc1ccc(N2CCN(C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(C)=O)CC2)cc1
InChIInChI=1S/C24H28N4O3/c1-17(29)26-23(15-18-16-25-22-6-4-3-5-21(18)22)24(30)28-13-11-27(12-14-28)19-7-9-20(31-2)10-8-19/h3-10,16,23,25H,11-15H2,1-2H3,(H,26,29)/t23-/m0/s1
InChIKeyOFPUOPXQUYILRG-QHCPKHFHSA-N
MW420.51 g/mol
LogP2.57
Rot. Bonds6

About N-[(2S)-3-(1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide

N-[(2S)-3-(1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide (PubChem CID 2450094) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[(2S)-3-(1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-(1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
PubChem CID2450094
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[(2S)-3-(1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCOc1ccc(N2CCN(C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(C)=O)CC2)cc1
InChIInChI=1S/C24H28N4O3/c1-17(29)26-23(15-18-16-25-22-6-4-3-5-21(18)22)24(30)28-13-11-27(12-14-28)19-7-9-20(31-2)10-8-19/h3-10,16,23,25H,11-15H2,1-2H3,(H,26,29)/t23-/m0/s1
InChIKeyOFPUOPXQUYILRG-QHCPKHFHSA-N
XLogP2.57
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide (CID 2450094) is N-[(2S)-3-(1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-3-(1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-3-(1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide is COc1ccc(N2CCN(C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(C)=O)CC2)cc1.
What is the InChIKey of N-[(2S)-3-(1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide?
The InChIKey is OFPUOPXQUYILRG-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-17(29)26-23(15-18-16-25-22-6-4-3-5-21(18)22)24(30)28-13-11-27(12-14-28)19-7-9-20(31-2)10-8-19/h3-10,16,23,25H,11-15H2,1-2H3,(H,26,29)/t23-/m0/s1.
What are the key properties of N-[(2S)-3-(1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide?
N-[(2S)-3-(1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide has a molecular weight of 420.51 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 2450094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).