ethyl 6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoate

C31H37N5O6 — CID 56836012

IUPACethyl 6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoate
SMILESCCOC(=O)CCCCCNC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C31H37N5O6/c1-3-42-26(37)15-8-5-9-16-32-31(41)34-25-14-10-13-23-24(19-33-27(23)25)28(38)30(40)36-18-17-35(20-21(36)2)29(39)22-11-6-4-7-12-22/h4,6-7,10-14,19,21,33H,3,5,8-9,15-18,20H2,1-2H3,(H2,32,34,41)/t21-/m1/s1
InChIKeyYNUFYXDXJMDJTL-OAQYLSRUSA-N
MW575.67 g/mol
LogP3.97
Rot. Bonds11

About ethyl 6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoate

ethyl 6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoate (PubChem CID 56836012) has the molecular formula C31H37N5O6 and a molecular weight of 575.67 g/mol. Its IUPAC name is ethyl 6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoate
PubChem CID56836012
Molecular FormulaC31H37N5O6
Molecular Weight575.67 g/mol
Exact Mass575.27
IUPAC Nameethyl 6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoate
SMILESCCOC(=O)CCCCCNC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C31H37N5O6/c1-3-42-26(37)15-8-5-9-16-32-31(41)34-25-14-10-13-23-24(19-33-27(23)25)28(38)30(40)36-18-17-35(20-21(36)2)29(39)22-11-6-4-7-12-22/h4,6-7,10-14,19,21,33H,3,5,8-9,15-18,20H2,1-2H3,(H2,32,34,41)/t21-/m1/s1
InChIKeyYNUFYXDXJMDJTL-OAQYLSRUSA-N
XLogP3.97
TPSA140.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.67
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoate?
The IUPAC name of ethyl 6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoate (CID 56836012) is ethyl 6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoate.
What is the SMILES notation for ethyl 6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoate?
The canonical SMILES for ethyl 6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoate is CCOC(=O)CCCCCNC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.
What is the InChIKey of ethyl 6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoate?
The InChIKey is YNUFYXDXJMDJTL-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H37N5O6/c1-3-42-26(37)15-8-5-9-16-32-31(41)34-25-14-10-13-23-24(19-33-27(23)25)28(38)30(40)36-18-17-35(20-21(36)2)29(39)22-11-6-4-7-12-22/h4,6-7,10-14,19,21,33H,3,5,8-9,15-18,20H2,1-2H3,(H2,32,34,41)/t21-/m1/s1.
What are the key properties of ethyl 6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoate?
ethyl 6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoate has a molecular weight of 575.67 g/mol, XLogP of 3.97, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoate is sourced from PubChem (CID 56836012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).