4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid

C29H36N4O5 — CID 59365196

IUPAC4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCOc1cccc2c1cc(C(=O)Nc1ccc(N3CCN(C(=O)CC(C)(C)C(=O)O)CC3)cc1)n2CC
InChIInChI=1S/C29H36N4O5/c1-5-33-23-8-7-9-25(38-6-2)22(23)18-24(33)27(35)30-20-10-12-21(13-11-20)31-14-16-32(17-15-31)26(34)19-29(3,4)28(36)37/h7-13,18H,5-6,14-17,19H2,1-4H3,(H,30,35)(H,36,37)
InChIKeyVWDKHVJGVJNNAQ-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.46
Rot. Bonds9

About 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid

4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 59365196) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID59365196
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Name4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCCOc1cccc2c1cc(C(=O)Nc1ccc(N3CCN(C(=O)CC(C)(C)C(=O)O)CC3)cc1)n2CC
InChIInChI=1S/C29H36N4O5/c1-5-33-23-8-7-9-25(38-6-2)22(23)18-24(33)27(35)30-20-10-12-21(13-11-20)31-14-16-32(17-15-31)26(34)19-29(3,4)28(36)37/h7-13,18H,5-6,14-17,19H2,1-4H3,(H,30,35)(H,36,37)
InChIKeyVWDKHVJGVJNNAQ-UHFFFAOYSA-N
XLogP4.46
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[5-[[1-ethyl-4-(trifluoromethyl)indole-2-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 59365119
benzyl 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate
CID 66772407
4-[4-[5-[[[1-ethyl-4-(2-methylpropoxy)indol-2-yl]-hydroxymethyl]amino]-2-pyridinyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 91494050
4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]benzoic acid
CID 66772013
4-ethoxy-1-ethyl-N-[4-[4-(4-formylcyclohexanecarbonyl)piperazin-1-yl]cyclohexa-1,3-dien-1-yl]indole-2-carboxamide
CID 89057406
2-cyclohexyl-4-[4-[4-[(4,5-dichloro-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;hydrochloride
CID 66775715
4,5-dichloro-1-ethyl-N-(4-piperazin-1-ylphenyl)indole-2-carboxamide;hydrochloride
CID 66772391
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 3738760
1-ethyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]quinolin-2-one
CID 20861922
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(2-methylphenoxy)acetamide
CID 3287897
3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17358334
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
CID 1056059

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid (CID 59365196) is 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid is CCOc1cccc2c1cc(C(=O)Nc1ccc(N3CCN(C(=O)CC(C)(C)C(=O)O)CC3)cc1)n2CC.
What is the InChIKey of 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is VWDKHVJGVJNNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-5-33-23-8-7-9-25(38-6-2)22(23)18-24(33)27(35)30-20-10-12-21(13-11-20)31-14-16-32(17-15-31)26(34)19-29(3,4)28(36)37/h7-13,18H,5-6,14-17,19H2,1-4H3,(H,30,35)(H,36,37).
What are the key properties of 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 520.63 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(4-ethoxy-1-ethylindole-2-carbonyl)amino]phenyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 59365196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).