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

C28H31N5O6 — CID 56836009

IUPACethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C28H31N5O6/c1-3-39-23(34)12-13-29-28(38)31-22-11-7-10-20-21(16-30-24(20)22)25(35)27(37)33-15-14-32(17-18(33)2)26(36)19-8-5-4-6-9-19/h4-11,16,18,30H,3,12-15,17H2,1-2H3,(H2,29,31,38)/t18-/m1/s1
InChIKeyHFWNZMOJMIYJPZ-GOSISDBHSA-N
MW533.59 g/mol
LogP2.80
Rot. Bonds8

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

ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate (PubChem CID 56836009) has the molecular formula C28H31N5O6 and a molecular weight of 533.59 g/mol. Its IUPAC name is ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate
PubChem CID56836009
Molecular FormulaC28H31N5O6
Molecular Weight533.59 g/mol
Exact Mass533.23
IUPAC Nameethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C28H31N5O6/c1-3-39-23(34)12-13-29-28(38)31-22-11-7-10-20-21(16-30-24(20)22)25(35)27(37)33-15-14-32(17-18(33)2)26(36)19-8-5-4-6-9-19/h4-11,16,18,30H,3,12-15,17H2,1-2H3,(H2,29,31,38)/t18-/m1/s1
InChIKeyHFWNZMOJMIYJPZ-GOSISDBHSA-N
XLogP2.80
TPSA140.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 52.80
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]propanoate?
The IUPAC name of ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate (CID 56836009) is ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate is CCOC(=O)CCNC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.
What is the InChIKey of ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate?
The InChIKey is HFWNZMOJMIYJPZ-GOSISDBHSA-N. The full InChI is InChI=1S/C28H31N5O6/c1-3-39-23(34)12-13-29-28(38)31-22-11-7-10-20-21(16-30-24(20)22)25(35)27(37)33-15-14-32(17-18(33)2)26(36)19-8-5-4-6-9-19/h4-11,16,18,30H,3,12-15,17H2,1-2H3,(H2,29,31,38)/t18-/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]propanoate?
ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate has a molecular weight of 533.59 g/mol, XLogP of 2.80, 8 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]propanoate is sourced from PubChem (CID 56836009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).