methyl 3-[2-[4-benzoyl-3-(2-methylpropyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate

C27H29N3O5 — CID 506325

IUPACmethyl 3-[2-[4-benzoyl-3-(2-methylpropyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C(CC(C)C)C3)c[nH]c12
InChIInChI=1S/C27H29N3O5/c1-17(2)14-19-16-29(12-13-30(19)25(32)18-8-5-4-6-9-18)26(33)24(31)22-15-28-23-20(22)10-7-11-21(23)27(34)35-3/h4-11,15,17,19,28H,12-14,16H2,1-3H3
InChIKeyUZYVRYXVUHVYQG-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.54
Rot. Bonds6

About methyl 3-[2-[4-benzoyl-3-(2-methylpropyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate

methyl 3-[2-[4-benzoyl-3-(2-methylpropyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate (PubChem CID 506325) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is methyl 3-[2-[4-benzoyl-3-(2-methylpropyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[4-benzoyl-3-(2-methylpropyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate
PubChem CID506325
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Namemethyl 3-[2-[4-benzoyl-3-(2-methylpropyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C(CC(C)C)C3)c[nH]c12
InChIInChI=1S/C27H29N3O5/c1-17(2)14-19-16-29(12-13-30(19)25(32)18-8-5-4-6-9-18)26(33)24(31)22-15-28-23-20(22)10-7-11-21(23)27(34)35-3/h4-11,15,17,19,28H,12-14,16H2,1-3H3
InChIKeyUZYVRYXVUHVYQG-UHFFFAOYSA-N
XLogP3.54
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[4-benzoyl-3-(2-methylpropyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506229
N-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-dihydroxy-4-methoxybutanamide
CID 123844574
1-[3-[2-(4-benzoyl-2-ethenylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-di(propan-2-yl)guanidine
CID 123405744
1-(4-benzoyl-3-ethylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 45485474
(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid
CID 56835876
3-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2-hydroxy-4-oxobutanoic acid
CID 56836879
methyl 4-benzoyl-1-[3-[7-(3-methylbut-1-en-2-yl)-1H-indol-3-yl]-3-oxoprop-1-en-2-yl]-2,3-dihydropyrazine-5-carboxylate
CID 142032736
3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid
CID 67478536
1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione
CID 45486636
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid
CID 18519750
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-[(Z)-1-ethoxyprop-1-enyl]-4-methoxy-1H-indol-3-yl]ethane-1,2-dione
CID 171556913
1-(4-benzylpiperidin-1-yl)-2-(7-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 56925383

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-benzoyl-3-(2-methylpropyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate?
The IUPAC name of methyl 3-[2-[4-benzoyl-3-(2-methylpropyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate (CID 506325) is methyl 3-[2-[4-benzoyl-3-(2-methylpropyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate.
What is the SMILES notation for methyl 3-[2-[4-benzoyl-3-(2-methylpropyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate?
The canonical SMILES for methyl 3-[2-[4-benzoyl-3-(2-methylpropyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate is COC(=O)c1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C(CC(C)C)C3)c[nH]c12.
What is the InChIKey of methyl 3-[2-[4-benzoyl-3-(2-methylpropyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate?
The InChIKey is UZYVRYXVUHVYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-17(2)14-19-16-29(12-13-30(19)25(32)18-8-5-4-6-9-18)26(33)24(31)22-15-28-23-20(22)10-7-11-21(23)27(34)35-3/h4-11,15,17,19,28H,12-14,16H2,1-3H3.
What are the key properties of methyl 3-[2-[4-benzoyl-3-(2-methylpropyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate?
methyl 3-[2-[4-benzoyl-3-(2-methylpropyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-benzoyl-3-(2-methylpropyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate is sourced from PubChem (CID 506325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).