ethyl 6-amino-5-cyano-2-methyl-4-(1-propan-2-ylindol-5-yl)-4H-pyran-3-carboxylate

C21H23N3O3 — CID 169391909

IUPACethyl 6-amino-5-cyano-2-methyl-4-(1-propan-2-ylindol-5-yl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc2c(ccn2C(C)C)c1
InChIInChI=1S/C21H23N3O3/c1-5-26-21(25)18-13(4)27-20(23)16(11-22)19(18)15-6-7-17-14(10-15)8-9-24(17)12(2)3/h6-10,12,19H,5,23H2,1-4H3
InChIKeyVUVRMDGUCDPKTK-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.87
Rot. Bonds4

About ethyl 6-amino-5-cyano-2-methyl-4-(1-propan-2-ylindol-5-yl)-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-methyl-4-(1-propan-2-ylindol-5-yl)-4H-pyran-3-carboxylate (PubChem CID 169391909) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-(1-propan-2-ylindol-5-yl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-(1-propan-2-ylindol-5-yl)-4H-pyran-3-carboxylate
PubChem CID169391909
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-(1-propan-2-ylindol-5-yl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc2c(ccn2C(C)C)c1
InChIInChI=1S/C21H23N3O3/c1-5-26-21(25)18-13(4)27-20(23)16(11-22)19(18)15-6-7-17-14(10-15)8-9-24(17)12(2)3/h6-10,12,19H,5,23H2,1-4H3
InChIKeyVUVRMDGUCDPKTK-UHFFFAOYSA-N
XLogP3.87
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-5-cyano-2-methyl-4-(1-propan-2-ylindol-5-yl)-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-5-cyano-2-methyl-4-[4-methyl-3-(3-methylbutoxy)phenyl]-4H-pyran-3-carboxylate
CID 169390975
ethyl 6-amino-5-cyano-4-[1-[(2-fluorophenyl)methyl]indol-6-yl]-2-methyl-4H-pyran-3-carboxylate
CID 169391893
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391302
ethyl 6-amino-5-cyano-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390872
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 6-amino-5-cyano-2-methyl-4-(4-propylphenyl)-4H-pyran-3-carboxylate
CID 169390599

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-(1-propan-2-ylindol-5-yl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-(1-propan-2-ylindol-5-yl)-4H-pyran-3-carboxylate (CID 169391909) is ethyl 6-amino-5-cyano-2-methyl-4-(1-propan-2-ylindol-5-yl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-(1-propan-2-ylindol-5-yl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-(1-propan-2-ylindol-5-yl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc2c(ccn2C(C)C)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-(1-propan-2-ylindol-5-yl)-4H-pyran-3-carboxylate?
The InChIKey is VUVRMDGUCDPKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-5-26-21(25)18-13(4)27-20(23)16(11-22)19(18)15-6-7-17-14(10-15)8-9-24(17)12(2)3/h6-10,12,19H,5,23H2,1-4H3.
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-(1-propan-2-ylindol-5-yl)-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-(1-propan-2-ylindol-5-yl)-4H-pyran-3-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-methyl-4-(1-propan-2-ylindol-5-yl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).