ethyl 3-[4-[7-carbamoyl-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indol-2-yl]cyclohept-4-en-1-yl]propanoate

C36H36N4O4 — CID 123553899

IUPACethyl 3-[4-[7-carbamoyl-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indol-2-yl]cyclohept-4-en-1-yl]propanoate
SMILESCCOC(=O)CCC1CCC=C(c2cc3c(-c4cccc(-n5cnc6ccccc6c5=O)c4C)ccc(C(N)=O)c3[nH]2)CC1
InChIInChI=1S/C36H36N4O4/c1-3-44-33(41)19-15-23-8-6-9-24(16-14-23)31-20-29-26(17-18-28(35(37)42)34(29)39-31)25-11-7-13-32(22(25)2)40-21-38-30-12-5-4-10-27(30)36(40)43/h4-5,7,9-13,17-18,20-21,23,39H,3,6,8,14-16,19H2,1-2H3,(H2,37,42)
InChIKeyUYKNUXIUKQWVGR-UHFFFAOYSA-N
MW588.71 g/mol
LogP6.86
Rot. Bonds8

About ethyl 3-[4-[7-carbamoyl-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indol-2-yl]cyclohept-4-en-1-yl]propanoate

ethyl 3-[4-[7-carbamoyl-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indol-2-yl]cyclohept-4-en-1-yl]propanoate (PubChem CID 123553899) has the molecular formula C36H36N4O4 and a molecular weight of 588.71 g/mol. Its IUPAC name is ethyl 3-[4-[7-carbamoyl-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indol-2-yl]cyclohept-4-en-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[7-carbamoyl-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indol-2-yl]cyclohept-4-en-1-yl]propanoate
PubChem CID123553899
Molecular FormulaC36H36N4O4
Molecular Weight588.71 g/mol
Exact Mass588.27
IUPAC Nameethyl 3-[4-[7-carbamoyl-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indol-2-yl]cyclohept-4-en-1-yl]propanoate
SMILESCCOC(=O)CCC1CCC=C(c2cc3c(-c4cccc(-n5cnc6ccccc6c5=O)c4C)ccc(C(N)=O)c3[nH]2)CC1
InChIInChI=1S/C36H36N4O4/c1-3-44-33(41)19-15-23-8-6-9-24(16-14-23)31-20-29-26(17-18-28(35(37)42)34(29)39-31)25-11-7-13-32(22(25)2)40-21-38-30-12-5-4-10-27(30)36(40)43/h4-5,7,9-13,17-18,20-21,23,39H,3,6,8,14-16,19H2,1-2H3,(H2,37,42)
InChIKeyUYKNUXIUKQWVGR-UHFFFAOYSA-N
XLogP6.86
TPSA120.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[7-carbamoyl-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indol-2-yl]cyclohept-4-en-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[7-carbamoyl-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indol-2-yl]cyclohept-4-en-1-yl]propanoate (CID 123553899) is ethyl 3-[4-[7-carbamoyl-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indol-2-yl]cyclohept-4-en-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[7-carbamoyl-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indol-2-yl]cyclohept-4-en-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[7-carbamoyl-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indol-2-yl]cyclohept-4-en-1-yl]propanoate is CCOC(=O)CCC1CCC=C(c2cc3c(-c4cccc(-n5cnc6ccccc6c5=O)c4C)ccc(C(N)=O)c3[nH]2)CC1.
What is the InChIKey of ethyl 3-[4-[7-carbamoyl-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indol-2-yl]cyclohept-4-en-1-yl]propanoate?
The InChIKey is UYKNUXIUKQWVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O4/c1-3-44-33(41)19-15-23-8-6-9-24(16-14-23)31-20-29-26(17-18-28(35(37)42)34(29)39-31)25-11-7-13-32(22(25)2)40-21-38-30-12-5-4-10-27(30)36(40)43/h4-5,7,9-13,17-18,20-21,23,39H,3,6,8,14-16,19H2,1-2H3,(H2,37,42).
What are the key properties of ethyl 3-[4-[7-carbamoyl-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indol-2-yl]cyclohept-4-en-1-yl]propanoate?
ethyl 3-[4-[7-carbamoyl-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indol-2-yl]cyclohept-4-en-1-yl]propanoate has a molecular weight of 588.71 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[7-carbamoyl-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indol-2-yl]cyclohept-4-en-1-yl]propanoate is sourced from PubChem (CID 123553899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).