ethyl 3-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate

C33H29N5O5 — CID 56836278

IUPACethyl 3-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Nc2cccc3c(C(=O)C(=O)N4CCC(=C(C#N)c5ccccc5)CC4)c[nH]c23)c1
InChIInChI=1S/C33H29N5O5/c1-2-43-32(41)23-10-6-11-24(18-23)36-33(42)37-28-13-7-12-25-27(20-35-29(25)28)30(39)31(40)38-16-14-22(15-17-38)26(19-34)21-8-4-3-5-9-21/h3-13,18,20,35H,2,14-17H2,1H3,(H2,36,37,42)
InChIKeyLNZAMCSNXJUHIK-UHFFFAOYSA-N
MW575.63 g/mol
LogP5.77
Rot. Bonds7

About ethyl 3-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate

ethyl 3-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate (PubChem CID 56836278) has the molecular formula C33H29N5O5 and a molecular weight of 575.63 g/mol. Its IUPAC name is ethyl 3-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate
PubChem CID56836278
Molecular FormulaC33H29N5O5
Molecular Weight575.63 g/mol
Exact Mass575.22
IUPAC Nameethyl 3-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Nc2cccc3c(C(=O)C(=O)N4CCC(=C(C#N)c5ccccc5)CC4)c[nH]c23)c1
InChIInChI=1S/C33H29N5O5/c1-2-43-32(41)23-10-6-11-24(18-23)36-33(42)37-28-13-7-12-25-27(20-35-29(25)28)30(39)31(40)38-16-14-22(15-17-38)26(19-34)21-8-4-3-5-9-21/h3-13,18,20,35H,2,14-17H2,1H3,(H2,36,37,42)
InChIKeyLNZAMCSNXJUHIK-UHFFFAOYSA-N
XLogP5.77
TPSA144.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 3-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate (CID 56836278) is ethyl 3-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 3-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 3-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)Nc2cccc3c(C(=O)C(=O)N4CCC(=C(C#N)c5ccccc5)CC4)c[nH]c23)c1.
What is the InChIKey of ethyl 3-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate?
The InChIKey is LNZAMCSNXJUHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O5/c1-2-43-32(41)23-10-6-11-24(18-23)36-33(42)37-28-13-7-12-25-27(20-35-29(25)28)30(39)31(40)38-16-14-22(15-17-38)26(19-34)21-8-4-3-5-9-21/h3-13,18,20,35H,2,14-17H2,1H3,(H2,36,37,42).
What are the key properties of ethyl 3-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate?
ethyl 3-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate has a molecular weight of 575.63 g/mol, XLogP of 5.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate is sourced from PubChem (CID 56836278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).