N,N-diethyl-2-[2-methyl-3-[(2R)-2-methyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1H-indol-5-yl]-2-oxoacetamide

C29H36N4O3 — CID 142143023

IUPACN,N-diethyl-2-[2-methyl-3-[(2R)-2-methyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1H-indol-5-yl]-2-oxoacetamide
SMILESCCN(CC)C(=O)C(=O)c1ccc2[nH]c(C)c(C(=O)N3CCN(Cc4ccc(C)cc4)C[C@H]3C)c2c1
InChIInChI=1S/C29H36N4O3/c1-6-32(7-2)29(36)27(34)23-12-13-25-24(16-23)26(21(5)30-25)28(35)33-15-14-31(17-20(33)4)18-22-10-8-19(3)9-11-22/h8-13,16,20,30H,6-7,14-15,17-18H2,1-5H3/t20-/m1/s1
InChIKeySURZRLQMSKRTAI-HXUWFJFHSA-N
MW488.63 g/mol
LogP4.18
Rot. Bonds7

About N,N-diethyl-2-[2-methyl-3-[(2R)-2-methyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1H-indol-5-yl]-2-oxoacetamide

N,N-diethyl-2-[2-methyl-3-[(2R)-2-methyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1H-indol-5-yl]-2-oxoacetamide (PubChem CID 142143023) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is N,N-diethyl-2-[2-methyl-3-[(2R)-2-methyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1H-indol-5-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[2-methyl-3-[(2R)-2-methyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1H-indol-5-yl]-2-oxoacetamide
PubChem CID142143023
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC NameN,N-diethyl-2-[2-methyl-3-[(2R)-2-methyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1H-indol-5-yl]-2-oxoacetamide
SMILESCCN(CC)C(=O)C(=O)c1ccc2[nH]c(C)c(C(=O)N3CCN(Cc4ccc(C)cc4)C[C@H]3C)c2c1
InChIInChI=1S/C29H36N4O3/c1-6-32(7-2)29(36)27(34)23-12-13-25-24(16-23)26(21(5)30-25)28(35)33-15-14-31(17-20(33)4)18-22-10-8-19(3)9-11-22/h8-13,16,20,30H,6-7,14-15,17-18H2,1-5H3/t20-/m1/s1
InChIKeySURZRLQMSKRTAI-HXUWFJFHSA-N
XLogP4.18
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-N,N-dimethyl-2-oxoacetamide
CID 142142995
1-(azetidin-1-yl)-2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]ethane-1,2-dione
CID 23526753
methyl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate
CID 10161985
1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 10165519
2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1-(methoxymethyl)-2-methylindol-5-yl]-N,N-dimethyl-2-oxoacetamide
CID 142142979
propan-2-yl 2-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxoacetate
CID 10300235
6-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 136580423
2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide
CID 23526775
(2-fluoro-3-pyridinyl)-[(2S)-2-methyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 164560890
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
2-[2-(dimethylamino)ethylamino]-1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-methoxyethanone
CID 142143037

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-methyl-3-[(2R)-2-methyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1H-indol-5-yl]-2-oxoacetamide?
The IUPAC name of N,N-diethyl-2-[2-methyl-3-[(2R)-2-methyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1H-indol-5-yl]-2-oxoacetamide (CID 142143023) is N,N-diethyl-2-[2-methyl-3-[(2R)-2-methyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1H-indol-5-yl]-2-oxoacetamide.
What is the SMILES notation for N,N-diethyl-2-[2-methyl-3-[(2R)-2-methyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1H-indol-5-yl]-2-oxoacetamide?
The canonical SMILES for N,N-diethyl-2-[2-methyl-3-[(2R)-2-methyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1H-indol-5-yl]-2-oxoacetamide is CCN(CC)C(=O)C(=O)c1ccc2[nH]c(C)c(C(=O)N3CCN(Cc4ccc(C)cc4)C[C@H]3C)c2c1.
What is the InChIKey of N,N-diethyl-2-[2-methyl-3-[(2R)-2-methyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1H-indol-5-yl]-2-oxoacetamide?
The InChIKey is SURZRLQMSKRTAI-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-6-32(7-2)29(36)27(34)23-12-13-25-24(16-23)26(21(5)30-25)28(35)33-15-14-31(17-20(33)4)18-22-10-8-19(3)9-11-22/h8-13,16,20,30H,6-7,14-15,17-18H2,1-5H3/t20-/m1/s1.
What are the key properties of N,N-diethyl-2-[2-methyl-3-[(2R)-2-methyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1H-indol-5-yl]-2-oxoacetamide?
N,N-diethyl-2-[2-methyl-3-[(2R)-2-methyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1H-indol-5-yl]-2-oxoacetamide has a molecular weight of 488.63 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-methyl-3-[(2R)-2-methyl-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1H-indol-5-yl]-2-oxoacetamide is sourced from PubChem (CID 142143023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).