ethyl 2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]acetate

C25H31N3O5 — CID 162518980

IUPACethyl 2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]acetate
SMILESCCOC(=O)CC1(c2cc(C(C)(C)O)on2)CN=C(Nc2c3c(cc4c2CCC4)CCC3)O1
InChIInChI=1S/C25H31N3O5/c1-4-31-21(29)13-25(19-12-20(33-28-19)24(2,3)30)14-26-23(32-25)27-22-17-9-5-7-15(17)11-16-8-6-10-18(16)22/h11-12,30H,4-10,13-14H2,1-3H3,(H,26,27)
InChIKeyGKNODYMCRPKYHF-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.53
Rot. Bonds6

About ethyl 2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]acetate

ethyl 2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]acetate (PubChem CID 162518980) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]acetate
PubChem CID162518980
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Nameethyl 2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]acetate
SMILESCCOC(=O)CC1(c2cc(C(C)(C)O)on2)CN=C(Nc2c3c(cc4c2CCC4)CCC3)O1
InChIInChI=1S/C25H31N3O5/c1-4-31-21(29)13-25(19-12-20(33-28-19)24(2,3)30)14-26-23(32-25)27-22-17-9-5-7-15(17)11-16-8-6-10-18(16)22/h11-12,30H,4-10,13-14H2,1-3H3,(H,26,27)
InChIKeyGKNODYMCRPKYHF-UHFFFAOYSA-N
XLogP3.53
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]acetate?
The IUPAC name of ethyl 2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]acetate (CID 162518980) is ethyl 2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]acetate is CCOC(=O)CC1(c2cc(C(C)(C)O)on2)CN=C(Nc2c3c(cc4c2CCC4)CCC3)O1.
What is the InChIKey of ethyl 2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]acetate?
The InChIKey is GKNODYMCRPKYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-4-31-21(29)13-25(19-12-20(33-28-19)24(2,3)30)14-26-23(32-25)27-22-17-9-5-7-15(17)11-16-8-6-10-18(16)22/h11-12,30H,4-10,13-14H2,1-3H3,(H,26,27).
What are the key properties of ethyl 2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]acetate?
ethyl 2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]acetate has a molecular weight of 453.54 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazol-5-yl]acetate is sourced from PubChem (CID 162518980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).