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

C32H31N5O6 — CID 56836082

IUPACethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Nc2cccc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)c1
InChIInChI=1S/C32H31N5O6/c1-3-43-31(41)22-11-7-12-23(17-22)34-32(42)35-26-14-8-13-24-25(18-33-27(24)26)28(38)30(40)37-16-15-36(19-20(37)2)29(39)21-9-5-4-6-10-21/h4-14,17-18,20,33H,3,15-16,19H2,1-2H3,(H2,34,35,42)/t20-/m1/s1
InChIKeyMQSKRZUJDQUSJM-HXUWFJFHSA-N
MW581.63 g/mol
LogP4.54
Rot. Bonds7

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

ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate (PubChem CID 56836082) has the molecular formula C32H31N5O6 and a molecular weight of 581.63 g/mol. Its IUPAC name is ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate
PubChem CID56836082
Molecular FormulaC32H31N5O6
Molecular Weight581.63 g/mol
Exact Mass581.23
IUPAC Nameethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Nc2cccc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)c1
InChIInChI=1S/C32H31N5O6/c1-3-43-31(41)22-11-7-12-23(17-22)34-32(42)35-26-14-8-13-24-25(18-33-27(24)26)28(38)30(40)37-16-15-36(19-20(37)2)29(39)21-9-5-4-6-10-21/h4-14,17-18,20,33H,3,15-16,19H2,1-2H3,(H2,34,35,42)/t20-/m1/s1
InChIKeyMQSKRZUJDQUSJM-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate (CID 56836082) is ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)Nc2cccc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)c1.
What is the InChIKey of ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate?
The InChIKey is MQSKRZUJDQUSJM-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H31N5O6/c1-3-43-31(41)22-11-7-12-23(17-22)34-32(42)35-26-14-8-13-24-25(18-33-27(24)26)28(38)30(40)37-16-15-36(19-20(37)2)29(39)21-9-5-4-6-10-21/h4-14,17-18,20,33H,3,15-16,19H2,1-2H3,(H2,34,35,42)/t20-/m1/s1.
What are the key properties of ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate?
ethyl 3-[[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 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate is sourced from PubChem (CID 56836082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).