[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate

C27H24N4O4 — CID 55362071

IUPAC[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
SMILESN#CCCn1cc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)n2C2CC2)c2ccccc21
InChIInChI=1S/C27H24N4O4/c28-14-5-15-30-16-21(19-6-2-4-9-23(19)30)24(32)17-35-26(33)13-12-25-29-22-8-3-1-7-20(22)27(34)31(25)18-10-11-18/h1-4,6-9,16,18H,5,10-13,15,17H2
InChIKeyZPHQLNQIJMXTIT-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.96
Rot. Bonds9

About [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate (PubChem CID 55362071) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
PubChem CID55362071
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
SMILESN#CCCn1cc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)n2C2CC2)c2ccccc21
InChIInChI=1S/C27H24N4O4/c28-14-5-15-30-16-21(19-6-2-4-9-23(19)30)24(32)17-35-26(33)13-12-25-29-22-8-3-1-7-20(22)27(34)31(25)18-10-11-18/h1-4,6-9,16,18H,5,10-13,15,17H2
InChIKeyZPHQLNQIJMXTIT-UHFFFAOYSA-N
XLogP3.96
TPSA106.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 43025402
(2-methoxy-2-oxoethyl) 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 43050906
3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile
CID 112785713
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55999402
[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 46809068
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoic acid
CID 7131753
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate
CID 55311106
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 43029303
methyl 5-[3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoyloxymethyl]furan-2-carboxylate
CID 43025388
[2-(2-nitroanilino)-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 39751306
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7224466
(5-chloro-2-methoxyphenyl)methyl 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 43015446

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?
The IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate (CID 55362071) is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate.
What is the SMILES notation for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?
The canonical SMILES for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate is N#CCCn1cc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)n2C2CC2)c2ccccc21.
What is the InChIKey of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?
The InChIKey is ZPHQLNQIJMXTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c28-14-5-15-30-16-21(19-6-2-4-9-23(19)30)24(32)17-35-26(33)13-12-25-29-22-8-3-1-7-20(22)27(34)31(25)18-10-11-18/h1-4,6-9,16,18H,5,10-13,15,17H2.
What are the key properties of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate has a molecular weight of 468.51 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate is sourced from PubChem (CID 55362071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).