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

C31H32N4O4 — CID 3190872

IUPACmethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIInChI=1S/C31H32N4O4/c1-39-31(38)21-13-15-25(16-14-21)35(28(36)18-23-20-33-27-12-6-5-11-26(23)27)29(22-8-7-17-32-19-22)30(37)34-24-9-3-2-4-10-24/h5-8,11-17,19-20,24,29,33H,2-4,9-10,18H2,1H3,(H,34,37)
InChIKeyIGXCOOGPNPZJFK-UHFFFAOYSA-N
MW524.62 g/mol
LogP5.12
Rot. Bonds8

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

methyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate (PubChem CID 3190872) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is methyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
PubChem CID3190872
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Namemethyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIInChI=1S/C31H32N4O4/c1-39-31(38)21-13-15-25(16-14-21)35(28(36)18-23-20-33-27-12-6-5-11-26(23)27)29(22-8-7-17-32-19-22)30(37)34-24-9-3-2-4-10-24/h5-8,11-17,19-20,24,29,33H,2-4,9-10,18H2,1H3,(H,34,37)
InChIKeyIGXCOOGPNPZJFK-UHFFFAOYSA-N
XLogP5.12
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 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 methyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate (CID 3190872) is methyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate is COC(=O)c1ccc(N(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2cccnc2)cc1.
What is the InChIKey of methyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate?
The InChIKey is IGXCOOGPNPZJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-39-31(38)21-13-15-25(16-14-21)35(28(36)18-23-20-33-27-12-6-5-11-26(23)27)29(22-8-7-17-32-19-22)30(37)34-24-9-3-2-4-10-24/h5-8,11-17,19-20,24,29,33H,2-4,9-10,18H2,1H3,(H,34,37).
What are the key properties of methyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate?
methyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate has a molecular weight of 524.62 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 3190872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).