ethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate

C27H26N4O5 — CID 138703316

IUPACethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)CC2Cc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc3C21
InChIInChI=1S/C27H26N4O5/c1-4-34-24(33)14-31-23(32)12-17-11-21-19(25(17)31)6-5-7-20(21)26-29-27(36-30-26)16-8-9-22(35-15(2)3)18(10-16)13-28/h5-10,15,17,25H,4,11-12,14H2,1-3H3
InChIKeyRQQGTLCXUNPYEX-UHFFFAOYSA-N
MW486.53 g/mol
LogP4.07
Rot. Bonds7

About ethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate

ethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate (PubChem CID 138703316) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is ethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate
PubChem CID138703316
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Nameethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)CC2Cc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc3C21
InChIInChI=1S/C27H26N4O5/c1-4-34-24(33)14-31-23(32)12-17-11-21-19(25(17)31)6-5-7-20(21)26-29-27(36-30-26)16-8-9-22(35-15(2)3)18(10-16)13-28/h5-10,15,17,25H,4,11-12,14H2,1-3H3
InChIKeyRQQGTLCXUNPYEX-UHFFFAOYSA-N
XLogP4.07
TPSA118.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid
CID 158839988
2-[(3aS,8bR)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]-N,N-dimethylacetamide
CID 145445696
3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid
CID 145445673
5-[3-[(3aR,8bS)-1-(2,3-dihydroxypropyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 145445598
methyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]acetate
CID 138705043
2-[(3aS,8bR)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]acetic acid
CID 145445665
5-[5-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,3,4-oxadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 138703218
3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]cyclobutane-1-carboxylic acid
CID 145445631
5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 138704985
(3aR,8bS)-5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 145445691
5-[5-[3-(difluoromethoxy)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 138703229
ethyl 3-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoate
CID 67289199

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate (CID 138703316) is ethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate is CCOC(=O)CN1C(=O)CC2Cc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc3C21.
What is the InChIKey of ethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate?
The InChIKey is RQQGTLCXUNPYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-4-34-24(33)14-31-23(32)12-17-11-21-19(25(17)31)6-5-7-20(21)26-29-27(36-30-26)16-8-9-22(35-15(2)3)18(10-16)13-28/h5-10,15,17,25H,4,11-12,14H2,1-3H3.
What are the key properties of ethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate?
ethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate has a molecular weight of 486.53 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate is sourced from PubChem (CID 138703316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).