ethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate

C32H34N4O4 — CID 3190871

IUPACethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIInChI=1S/C32H34N4O4/c1-2-40-32(39)22-14-16-26(17-15-22)36(29(37)19-24-21-34-28-13-7-6-12-27(24)28)30(23-9-8-18-33-20-23)31(38)35-25-10-4-3-5-11-25/h6-9,12-18,20-21,25,30,34H,2-5,10-11,19H2,1H3,(H,35,38)
InChIKeyDXXKUDDFSJUATM-UHFFFAOYSA-N
MW538.65 g/mol
LogP5.51
Rot. Bonds9

About ethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate

ethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate (PubChem CID 3190871) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is ethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
PubChem CID3190871
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Nameethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIInChI=1S/C32H34N4O4/c1-2-40-32(39)22-14-16-26(17-15-22)36(29(37)19-24-21-34-28-13-7-6-12-27(24)28)30(23-9-8-18-33-20-23)31(38)35-25-10-4-3-5-11-25/h6-9,12-18,20-21,25,30,34H,2-5,10-11,19H2,1H3,(H,35,38)
InChIKeyDXXKUDDFSJUATM-UHFFFAOYSA-N
XLogP5.51
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate (CID 3190871) is ethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(N(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2cccnc2)cc1.
What is the InChIKey of ethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate?
The InChIKey is DXXKUDDFSJUATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-2-40-32(39)22-14-16-26(17-15-22)36(29(37)19-24-21-34-28-13-7-6-12-27(24)28)30(23-9-8-18-33-20-23)31(38)35-25-10-4-3-5-11-25/h6-9,12-18,20-21,25,30,34H,2-5,10-11,19H2,1H3,(H,35,38).
What are the key properties of ethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate has a molecular weight of 538.65 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 3190871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).