2-[5-[2,5-dimethyl-4-(1-phenylethyl)piperazine-1-carbonyl]-4-ethyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide

C29H36N4O3 — CID 153313411

IUPAC2-[5-[2,5-dimethyl-4-(1-phenylethyl)piperazine-1-carbonyl]-4-ethyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCCc1c(C(=O)N2CC(C)N(C(C)c3ccccc3)CC2C)ccc2[nH]cc(C(=O)C(=O)N(C)C)c12
InChIInChI=1S/C29H36N4O3/c1-7-22-23(13-14-25-26(22)24(15-30-25)27(34)29(36)31(5)6)28(35)33-17-18(2)32(16-19(33)3)20(4)21-11-9-8-10-12-21/h8-15,18-20,30H,7,16-17H2,1-6H3
InChIKeyKNTULJNWWGMDPZ-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.30
Rot. Bonds6

About 2-[5-[2,5-dimethyl-4-(1-phenylethyl)piperazine-1-carbonyl]-4-ethyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide

2-[5-[2,5-dimethyl-4-(1-phenylethyl)piperazine-1-carbonyl]-4-ethyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 153313411) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-[5-[2,5-dimethyl-4-(1-phenylethyl)piperazine-1-carbonyl]-4-ethyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[5-[2,5-dimethyl-4-(1-phenylethyl)piperazine-1-carbonyl]-4-ethyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID153313411
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name2-[5-[2,5-dimethyl-4-(1-phenylethyl)piperazine-1-carbonyl]-4-ethyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCCc1c(C(=O)N2CC(C)N(C(C)c3ccccc3)CC2C)ccc2[nH]cc(C(=O)C(=O)N(C)C)c12
InChIInChI=1S/C29H36N4O3/c1-7-22-23(13-14-25-26(22)24(15-30-25)27(34)29(36)31(5)6)28(35)33-17-18(2)32(16-19(33)3)20(4)21-11-9-8-10-12-21/h8-15,18-20,30H,7,16-17H2,1-6H3
InChIKeyKNTULJNWWGMDPZ-UHFFFAOYSA-N
XLogP4.30
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.30
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-[5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 142871738
2-[5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 58863477
2-[5-[(2S,5R)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 59989960
2-[1-amino-5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloroindol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 142871810
2-[5-(4-benzyl-2-methylpiperazine-1-carbonyl)-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 163736072
2-[5-(4-benzhydryl-2-methylpiperazine-1-carbonyl)-6-chloro-1H-indol-3-yl]-N-methyl-2-oxo-N-prop-2-enylacetamide
CID 21100706
2-[5-[4-(4-fluoro-N-methylanilino)piperidine-1-carbonyl]-1,6-dimethylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;2-[5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2-methyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide;2-[5-[4-[(4-fluorophenyl)methyl]-4-methylpiperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 158301197
2-[1-amino-5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloroindol-3-yl]-N,N-dimethyl-2-oxoacetamide;2-[5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide;O-diphenylphosphorylhydroxylamine
CID 162036687
2-(4-methoxy-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 166169676
1-[3-methyl-4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 20769426
[(2R,5S)-4-benzhydryl-2,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methyl-1H-indol-5-yl)methanone
CID 21100681
1-(1-phenylethyl)aziridine-2-carboxamide
CID 3891776

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2,5-dimethyl-4-(1-phenylethyl)piperazine-1-carbonyl]-4-ethyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[5-[2,5-dimethyl-4-(1-phenylethyl)piperazine-1-carbonyl]-4-ethyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 153313411) is 2-[5-[2,5-dimethyl-4-(1-phenylethyl)piperazine-1-carbonyl]-4-ethyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[5-[2,5-dimethyl-4-(1-phenylethyl)piperazine-1-carbonyl]-4-ethyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[5-[2,5-dimethyl-4-(1-phenylethyl)piperazine-1-carbonyl]-4-ethyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide is CCc1c(C(=O)N2CC(C)N(C(C)c3ccccc3)CC2C)ccc2[nH]cc(C(=O)C(=O)N(C)C)c12.
What is the InChIKey of 2-[5-[2,5-dimethyl-4-(1-phenylethyl)piperazine-1-carbonyl]-4-ethyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is KNTULJNWWGMDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-7-22-23(13-14-25-26(22)24(15-30-25)27(34)29(36)31(5)6)28(35)33-17-18(2)32(16-19(33)3)20(4)21-11-9-8-10-12-21/h8-15,18-20,30H,7,16-17H2,1-6H3.
What are the key properties of 2-[5-[2,5-dimethyl-4-(1-phenylethyl)piperazine-1-carbonyl]-4-ethyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?
2-[5-[2,5-dimethyl-4-(1-phenylethyl)piperazine-1-carbonyl]-4-ethyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 488.63 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2,5-dimethyl-4-(1-phenylethyl)piperazine-1-carbonyl]-4-ethyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 153313411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).