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

C31H29N5O6 — CID 56836080

IUPACmethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C31H29N5O6/c1-19-18-35(28(38)20-9-4-3-5-10-20)15-16-36(19)29(39)27(37)23-17-32-26-21(23)12-8-14-25(26)34-31(41)33-24-13-7-6-11-22(24)30(40)42-2/h3-14,17,19,32H,15-16,18H2,1-2H3,(H2,33,34,41)/t19-/m1/s1
InChIKeyQXBZQUUECIEOGI-LJQANCHMSA-N
MW567.60 g/mol
LogP4.15
Rot. Bonds6

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

methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate (PubChem CID 56836080) has the molecular formula C31H29N5O6 and a molecular weight of 567.60 g/mol. Its IUPAC name is methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate
PubChem CID56836080
Molecular FormulaC31H29N5O6
Molecular Weight567.60 g/mol
Exact Mass567.21
IUPAC Namemethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C31H29N5O6/c1-19-18-35(28(38)20-9-4-3-5-10-20)15-16-36(19)29(39)27(37)23-17-32-26-21(23)12-8-14-25(26)34-31(41)33-24-13-7-6-11-22(24)30(40)42-2/h3-14,17,19,32H,15-16,18H2,1-2H3,(H2,33,34,41)/t19-/m1/s1
InChIKeyQXBZQUUECIEOGI-LJQANCHMSA-N
XLogP4.15
TPSA140.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.60
LogP ≤ 54.15
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 methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate?
The IUPAC name of methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate (CID 56836080) is methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.
What is the InChIKey of methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate?
The InChIKey is QXBZQUUECIEOGI-LJQANCHMSA-N. The full InChI is InChI=1S/C31H29N5O6/c1-19-18-35(28(38)20-9-4-3-5-10-20)15-16-36(19)29(39)27(37)23-17-32-26-21(23)12-8-14-25(26)34-31(41)33-24-13-7-6-11-22(24)30(40)42-2/h3-14,17,19,32H,15-16,18H2,1-2H3,(H2,33,34,41)/t19-/m1/s1.
What are the key properties of methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate?
methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate has a molecular weight of 567.60 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate is sourced from PubChem (CID 56836080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).