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

C29H33N5O6 — CID 56836011

IUPACethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C29H33N5O6/c1-3-40-24(35)13-8-14-30-29(39)32-23-12-7-11-21-22(17-31-25(21)23)26(36)28(38)34-16-15-33(18-19(34)2)27(37)20-9-5-4-6-10-20/h4-7,9-12,17,19,31H,3,8,13-16,18H2,1-2H3,(H2,30,32,39)/t19-/m1/s1
InChIKeyFDFMEZZHHFKTDR-LJQANCHMSA-N
MW547.61 g/mol
LogP3.19
Rot. Bonds9

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

ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate (PubChem CID 56836011) has the molecular formula C29H33N5O6 and a molecular weight of 547.61 g/mol. Its IUPAC name is ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate
PubChem CID56836011
Molecular FormulaC29H33N5O6
Molecular Weight547.61 g/mol
Exact Mass547.24
IUPAC Nameethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C29H33N5O6/c1-3-40-24(35)13-8-14-30-29(39)32-23-12-7-11-21-22(17-31-25(21)23)26(36)28(38)34-16-15-33(18-19(34)2)27(37)20-9-5-4-6-10-20/h4-7,9-12,17,19,31H,3,8,13-16,18H2,1-2H3,(H2,30,32,39)/t19-/m1/s1
InChIKeyFDFMEZZHHFKTDR-LJQANCHMSA-N
XLogP3.19
TPSA140.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 53.19
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 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate?
The IUPAC name of ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate (CID 56836011) is ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate.
What is the SMILES notation for ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate?
The canonical SMILES for ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate is CCOC(=O)CCCNC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.
What is the InChIKey of ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate?
The InChIKey is FDFMEZZHHFKTDR-LJQANCHMSA-N. The full InChI is InChI=1S/C29H33N5O6/c1-3-40-24(35)13-8-14-30-29(39)32-23-12-7-11-21-22(17-31-25(21)23)26(36)28(38)34-16-15-33(18-19(34)2)27(37)20-9-5-4-6-10-20/h4-7,9-12,17,19,31H,3,8,13-16,18H2,1-2H3,(H2,30,32,39)/t19-/m1/s1.
What are the key properties of ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate?
ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate has a molecular weight of 547.61 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate is sourced from PubChem (CID 56836011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).