7-(1,2-dimethylindol-3-yl)-7-[4-(ethylideneamino)-2-hexoxyphenyl]furo[3,4-b]pyridin-5-one

C31H33N3O3 — CID 175346683

IUPAC7-(1,2-dimethylindol-3-yl)-7-[4-(ethylideneamino)-2-hexoxyphenyl]furo[3,4-b]pyridin-5-one
SMILESC/C=N/c1ccc(C2(c3c(C)n(C)c4ccccc34)OC(=O)c3cccnc32)c(OCCCCCC)c1
InChIInChI=1S/C31H33N3O3/c1-5-7-8-11-19-36-27-20-22(32-6-2)16-17-25(27)31(29-24(30(35)37-31)14-12-18-33-29)28-21(3)34(4)26-15-10-9-13-23(26)28/h6,9-10,12-18,20H,5,7-8,11,19H2,1-4H3/b32-6+
InChIKeyDQVATLDBAVYTNT-LNMUSBCZSA-N
MW495.62 g/mol
LogP7.03
Rot. Bonds9

About 7-(1,2-dimethylindol-3-yl)-7-[4-(ethylideneamino)-2-hexoxyphenyl]furo[3,4-b]pyridin-5-one

7-(1,2-dimethylindol-3-yl)-7-[4-(ethylideneamino)-2-hexoxyphenyl]furo[3,4-b]pyridin-5-one (PubChem CID 175346683) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 7-(1,2-dimethylindol-3-yl)-7-[4-(ethylideneamino)-2-hexoxyphenyl]furo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(1,2-dimethylindol-3-yl)-7-[4-(ethylideneamino)-2-hexoxyphenyl]furo[3,4-b]pyridin-5-one
PubChem CID175346683
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name7-(1,2-dimethylindol-3-yl)-7-[4-(ethylideneamino)-2-hexoxyphenyl]furo[3,4-b]pyridin-5-one
SMILESC/C=N/c1ccc(C2(c3c(C)n(C)c4ccccc34)OC(=O)c3cccnc32)c(OCCCCCC)c1
InChIInChI=1S/C31H33N3O3/c1-5-7-8-11-19-36-27-20-22(32-6-2)16-17-25(27)31(29-24(30(35)37-31)14-12-18-33-29)28-21(3)34(4)26-15-10-9-13-23(26)28/h6,9-10,12-18,20H,5,7-8,11,19H2,1-4H3/b32-6+
InChIKeyDQVATLDBAVYTNT-LNMUSBCZSA-N
XLogP7.03
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1,2-dimethylindol-3-yl)-7-[4-(ethylideneamino)-2-hexoxyphenyl]furo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(1,2-dimethylindol-3-yl)-7-[4-(ethylideneamino)-2-hexoxyphenyl]furo[3,4-b]pyridin-5-one (CID 175346683) is 7-(1,2-dimethylindol-3-yl)-7-[4-(ethylideneamino)-2-hexoxyphenyl]furo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(1,2-dimethylindol-3-yl)-7-[4-(ethylideneamino)-2-hexoxyphenyl]furo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(1,2-dimethylindol-3-yl)-7-[4-(ethylideneamino)-2-hexoxyphenyl]furo[3,4-b]pyridin-5-one is C/C=N/c1ccc(C2(c3c(C)n(C)c4ccccc34)OC(=O)c3cccnc32)c(OCCCCCC)c1.
What is the InChIKey of 7-(1,2-dimethylindol-3-yl)-7-[4-(ethylideneamino)-2-hexoxyphenyl]furo[3,4-b]pyridin-5-one?
The InChIKey is DQVATLDBAVYTNT-LNMUSBCZSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-5-7-8-11-19-36-27-20-22(32-6-2)16-17-25(27)31(29-24(30(35)37-31)14-12-18-33-29)28-21(3)34(4)26-15-10-9-13-23(26)28/h6,9-10,12-18,20H,5,7-8,11,19H2,1-4H3/b32-6+.
What are the key properties of 7-(1,2-dimethylindol-3-yl)-7-[4-(ethylideneamino)-2-hexoxyphenyl]furo[3,4-b]pyridin-5-one?
7-(1,2-dimethylindol-3-yl)-7-[4-(ethylideneamino)-2-hexoxyphenyl]furo[3,4-b]pyridin-5-one has a molecular weight of 495.62 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,2-dimethylindol-3-yl)-7-[4-(ethylideneamino)-2-hexoxyphenyl]furo[3,4-b]pyridin-5-one is sourced from PubChem (CID 175346683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).