3-[N-butyl-4-[5-(1-ethyl-2-methylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]anilino]propanenitrile;[5-(diethylamino)-2-[5-(1,2-dimethylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]phenyl] acetate

C58H59N9O6 — CID 90931844

IUPAC3-[N-butyl-4-[5-(1-ethyl-2-methylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]anilino]propanenitrile;[5-(diethylamino)-2-[5-(1,2-dimethylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]phenyl] acetate
SMILESCCCCN(CCC#N)c1ccc(C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3nccnc32)cc1.CCN(CC)c1ccc(C2(c3c(C)n(C)c4ccccc34)OC(=O)c3nccnc32)c(OC(C)=O)c1
InChIInChI=1S/C30H31N5O2.C28H28N4O4/c1-4-6-19-34(20-9-16-31)23-14-12-22(13-15-23)30(28-27(29(36)37-30)32-17-18-33-28)26-21(3)35(5-2)25-11-8-7-10-24(25)26;1-6-32(7-2)19-12-13-21(23(16-19)35-18(4)33)28(26-25(27(34)36-28)29-14-15-30-26)24-17(3)31(5)22-11-9-8-10-20(22)24/h7-8,10-15,17-18H,4-6,9,19-20H2,1-3H3;8-16H,6-7H2,1-5H3
InChIKeyMKIJAZVHFKODPC-UHFFFAOYSA-N
MW978.17 g/mol
LogP10.25
Rot. Bonds15

About 3-[N-butyl-4-[5-(1-ethyl-2-methylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]anilino]propanenitrile;[5-(diethylamino)-2-[5-(1,2-dimethylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]phenyl] acetate

3-[N-butyl-4-[5-(1-ethyl-2-methylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]anilino]propanenitrile;[5-(diethylamino)-2-[5-(1,2-dimethylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]phenyl] acetate (PubChem CID 90931844) has the molecular formula C58H59N9O6 and a molecular weight of 978.17 g/mol. Its IUPAC name is 3-[N-butyl-4-[5-(1-ethyl-2-methylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]anilino]propanenitrile;[5-(diethylamino)-2-[5-(1,2-dimethylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]phenyl] acetate.

Molecular Properties

Compound Name3-[N-butyl-4-[5-(1-ethyl-2-methylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]anilino]propanenitrile;[5-(diethylamino)-2-[5-(1,2-dimethylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]phenyl] acetate
PubChem CID90931844
Molecular FormulaC58H59N9O6
Molecular Weight978.17 g/mol
Exact Mass977.46
IUPAC Name3-[N-butyl-4-[5-(1-ethyl-2-methylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]anilino]propanenitrile;[5-(diethylamino)-2-[5-(1,2-dimethylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]phenyl] acetate
SMILESCCCCN(CCC#N)c1ccc(C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3nccnc32)cc1.CCN(CC)c1ccc(C2(c3c(C)n(C)c4ccccc34)OC(=O)c3nccnc32)c(OC(C)=O)c1
InChIInChI=1S/C30H31N5O2.C28H28N4O4/c1-4-6-19-34(20-9-16-31)23-14-12-22(13-15-23)30(28-27(29(36)37-30)32-17-18-33-28)26-21(3)35(5-2)25-11-8-7-10-24(25)26;1-6-32(7-2)19-12-13-21(23(16-19)35-18(4)33)28(26-25(27(34)36-28)29-14-15-30-26)24-17(3)31(5)22-11-9-8-10-20(22)24/h7-8,10-15,17-18H,4-6,9,19-20H2,1-3H3;8-16H,6-7H2,1-5H3
InChIKeyMKIJAZVHFKODPC-UHFFFAOYSA-N
XLogP10.25
TPSA170.59 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.17
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-[N-butyl-4-[5-(1-ethyl-2-methylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]anilino]propanenitrile;[5-(diethylamino)-2-[5-(1,2-dimethylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]phenyl] acetate with MolForge

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Related Compounds

7-[4-(diethylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methyl-1H-indol-3-yl)furo[3,4-b]pyridin-5(7H)-one
CID 112170
Furo[3,4-b]pyridin-5(7H)-one, 7-[4-(diethylamino)-2-(hexyloxy)phenyl]-7-(1-ethyl-2-methyl-1H-indol-3-yl)-
CID 14177719
7-[4-(Diethylamino)-2-ethoxyphenyl]-7-(2-methyl-1-octyl-1h-indol-3-yl)furo[3,4-b]pyridin-5(7h)-one
CID 13878981
5-[4-(diethylamino)-2-ethoxyphenyl]-5-(1-ethyl-2-methyl-1H-indol-3-yl)furo[3,4-b]pyridin-7(5H)-one
CID 112171
7-(2-Ethoxy-4-(ethyl(phenyl)amino)phenyl)-7-(1-ethyl-2-methyl-1H-indol-3-yl)furo[3,4-b]pyridin-5(7H)-one
CID 18004145
7-[4-(Diethylamino)-2-pentoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 14177717
7-[4-(Diethylamino)-2-(3-methylbutoxy)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 14177718
3-(4-Dimethylamino-2-n-pentyloxyphenyl)-3-(1-ethyl-2-methylindol-3-yl)-4-azaphthalide
CID 14177720
7-[4-(Dimethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 14177721
7-[2-Cyclopentyloxy-4-(diethylamino)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 14177722
7-[2-Cyclohexyloxy-4-(diethylamino)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 14177723
5-[4-(Diethylamino)-2-pentoxyphenyl]-5-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-7-one
CID 14177724

Frequently Asked Questions

What is the IUPAC name of 3-[N-butyl-4-[5-(1-ethyl-2-methylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]anilino]propanenitrile;[5-(diethylamino)-2-[5-(1,2-dimethylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]phenyl] acetate?
The IUPAC name of 3-[N-butyl-4-[5-(1-ethyl-2-methylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]anilino]propanenitrile;[5-(diethylamino)-2-[5-(1,2-dimethylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]phenyl] acetate (CID 90931844) is 3-[N-butyl-4-[5-(1-ethyl-2-methylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]anilino]propanenitrile;[5-(diethylamino)-2-[5-(1,2-dimethylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]phenyl] acetate.
What is the SMILES notation for 3-[N-butyl-4-[5-(1-ethyl-2-methylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]anilino]propanenitrile;[5-(diethylamino)-2-[5-(1,2-dimethylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]phenyl] acetate?
The canonical SMILES for 3-[N-butyl-4-[5-(1-ethyl-2-methylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]anilino]propanenitrile;[5-(diethylamino)-2-[5-(1,2-dimethylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]phenyl] acetate is CCCCN(CCC#N)c1ccc(C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3nccnc32)cc1.CCN(CC)c1ccc(C2(c3c(C)n(C)c4ccccc34)OC(=O)c3nccnc32)c(OC(C)=O)c1.
What is the InChIKey of 3-[N-butyl-4-[5-(1-ethyl-2-methylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]anilino]propanenitrile;[5-(diethylamino)-2-[5-(1,2-dimethylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]phenyl] acetate?
The InChIKey is MKIJAZVHFKODPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2.C28H28N4O4/c1-4-6-19-34(20-9-16-31)23-14-12-22(13-15-23)30(28-27(29(36)37-30)32-17-18-33-28)26-21(3)35(5-2)25-11-8-7-10-24(25)26;1-6-32(7-2)19-12-13-21(23(16-19)35-18(4)33)28(26-25(27(34)36-28)29-14-15-30-26)24-17(3)31(5)22-11-9-8-10-20(22)24/h7-8,10-15,17-18H,4-6,9,19-20H2,1-3H3;8-16H,6-7H2,1-5H3.
What are the key properties of 3-[N-butyl-4-[5-(1-ethyl-2-methylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]anilino]propanenitrile;[5-(diethylamino)-2-[5-(1,2-dimethylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]phenyl] acetate?
3-[N-butyl-4-[5-(1-ethyl-2-methylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]anilino]propanenitrile;[5-(diethylamino)-2-[5-(1,2-dimethylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]phenyl] acetate has a molecular weight of 978.17 g/mol, XLogP of 10.25, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-butyl-4-[5-(1-ethyl-2-methylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]anilino]propanenitrile;[5-(diethylamino)-2-[5-(1,2-dimethylindol-3-yl)-7-oxofuro[3,4-b]pyrazin-5-yl]phenyl] acetate is sourced from PubChem (CID 90931844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).