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

C27H29N5O6 — CID 56836008

IUPACethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C27H29N5O6/c1-3-38-22(33)15-29-27(37)30-21-11-7-10-19-20(14-28-23(19)21)24(34)26(36)32-13-12-31(16-17(32)2)25(35)18-8-5-4-6-9-18/h4-11,14,17,28H,3,12-13,15-16H2,1-2H3,(H2,29,30,37)/t17-/m1/s1
InChIKeyDEHLBGOZVZZAHK-QGZVFWFLSA-N
MW519.56 g/mol
LogP2.41
Rot. Bonds7

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

ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate (PubChem CID 56836008) has the molecular formula C27H29N5O6 and a molecular weight of 519.56 g/mol. Its IUPAC name is ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate
PubChem CID56836008
Molecular FormulaC27H29N5O6
Molecular Weight519.56 g/mol
Exact Mass519.21
IUPAC Nameethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C27H29N5O6/c1-3-38-22(33)15-29-27(37)30-21-11-7-10-19-20(14-28-23(19)21)24(34)26(36)32-13-12-31(16-17(32)2)25(35)18-8-5-4-6-9-18/h4-11,14,17,28H,3,12-13,15-16H2,1-2H3,(H2,29,30,37)/t17-/m1/s1
InChIKeyDEHLBGOZVZZAHK-QGZVFWFLSA-N
XLogP2.41
TPSA140.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 52.41
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 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate (CID 56836008) is ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.
What is the InChIKey of ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate?
The InChIKey is DEHLBGOZVZZAHK-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29N5O6/c1-3-38-22(33)15-29-27(37)30-21-11-7-10-19-20(14-28-23(19)21)24(34)26(36)32-13-12-31(16-17(32)2)25(35)18-8-5-4-6-9-18/h4-11,14,17,28H,3,12-13,15-16H2,1-2H3,(H2,29,30,37)/t17-/m1/s1.
What are the key properties of ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate?
ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate has a molecular weight of 519.56 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate is sourced from PubChem (CID 56836008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).