ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate

C32H31N5O6 — CID 56836083

IUPACethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cccc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)cc1
InChIInChI=1S/C32H31N5O6/c1-3-43-31(41)22-12-14-23(15-13-22)34-32(42)35-26-11-7-10-24-25(18-33-27(24)26)28(38)30(40)37-17-16-36(19-20(37)2)29(39)21-8-5-4-6-9-21/h4-15,18,20,33H,3,16-17,19H2,1-2H3,(H2,34,35,42)/t20-/m1/s1
InChIKeyGSTGEQTVEPBRTL-HXUWFJFHSA-N
MW581.63 g/mol
LogP4.54
Rot. Bonds7

About ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate

ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate (PubChem CID 56836083) has the molecular formula C32H31N5O6 and a molecular weight of 581.63 g/mol. Its IUPAC name is ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate
PubChem CID56836083
Molecular FormulaC32H31N5O6
Molecular Weight581.63 g/mol
Exact Mass581.23
IUPAC Nameethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cccc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)cc1
InChIInChI=1S/C32H31N5O6/c1-3-43-31(41)22-12-14-23(15-13-22)34-32(42)35-26-11-7-10-24-25(18-33-27(24)26)28(38)30(40)37-17-16-36(19-20(37)2)29(39)21-8-5-4-6-9-21/h4-15,18,20,33H,3,16-17,19H2,1-2H3,(H2,34,35,42)/t20-/m1/s1
InChIKeyGSTGEQTVEPBRTL-HXUWFJFHSA-N
XLogP4.54
TPSA140.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.63
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 3190882
CID 3190882
CID 11803746
CID 11803746
CID 15547888
CID 15547888
CID 15689732
CID 15689732
CID 15689733
CID 15689733
CID 44355050
CID 44355050
CID 118734259
CID 118734259
CID 118734293
CID 118734293

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate (CID 56836083) is ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2cccc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)cc1.
What is the InChIKey of ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate?
The InChIKey is GSTGEQTVEPBRTL-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H31N5O6/c1-3-43-31(41)22-12-14-23(15-13-22)34-32(42)35-26-11-7-10-24-25(18-33-27(24)26)28(38)30(40)37-17-16-36(19-20(37)2)29(39)21-8-5-4-6-9-21/h4-15,18,20,33H,3,16-17,19H2,1-2H3,(H2,34,35,42)/t20-/m1/s1.
What are the key properties of ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate?
ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate has a molecular weight of 581.63 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate is sourced from PubChem (CID 56836083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).