7-[2-butoxy-4-(diethylamino)phenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one

C36H37N3O3 — CID 139885391

IUPAC7-[2-butoxy-4-(diethylamino)phenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one
SMILESCCCCOc1cc(N(CC)CC)ccc1C1(c2c(-c3ccccc3)n(C)c3ccccc23)OC(=O)c2cccnc21
InChIInChI=1S/C36H37N3O3/c1-5-8-23-41-31-24-26(39(6-2)7-3)20-21-29(31)36(34-28(35(40)42-36)18-14-22-37-34)32-27-17-12-13-19-30(27)38(4)33(32)25-15-10-9-11-16-25/h9-22,24H,5-8,23H2,1-4H3
InChIKeyUAIXRWOHXMYLNB-UHFFFAOYSA-N
MW559.71 g/mol
LogP7.73
Rot. Bonds10

About 7-[2-butoxy-4-(diethylamino)phenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one

7-[2-butoxy-4-(diethylamino)phenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one (PubChem CID 139885391) has the molecular formula C36H37N3O3 and a molecular weight of 559.71 g/mol. Its IUPAC name is 7-[2-butoxy-4-(diethylamino)phenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-[2-butoxy-4-(diethylamino)phenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one
PubChem CID139885391
Molecular FormulaC36H37N3O3
Molecular Weight559.71 g/mol
Exact Mass559.28
IUPAC Name7-[2-butoxy-4-(diethylamino)phenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one
SMILESCCCCOc1cc(N(CC)CC)ccc1C1(c2c(-c3ccccc3)n(C)c3ccccc23)OC(=O)c2cccnc21
InChIInChI=1S/C36H37N3O3/c1-5-8-23-41-31-24-26(39(6-2)7-3)20-21-29(31)36(34-28(35(40)42-36)18-14-22-37-34)32-27-17-12-13-19-30(27)38(4)33(32)25-15-10-9-11-16-25/h9-22,24H,5-8,23H2,1-4H3
InChIKeyUAIXRWOHXMYLNB-UHFFFAOYSA-N
XLogP7.73
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(diethylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 22283915
7-[4-(dimethylamino)-2-ethylphenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 139885397
7-[4-(diethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 18998081
7-[4-(diethylamino)-2-(3-methylbutoxy)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 14177718
3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one
CID 139689106
3-[2-butoxy-4-(diethylamino)phenyl]-3-(2-methyl-1-pentylindol-3-yl)furo[3,4-c]pyridin-1-one
CID 139669632
7-[4-(dipentylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 22283883
7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-(2-methylpropyl)indol-3-yl]furo[3,4-b]pyridin-5-one
CID 22644157
7-[4-(diethylamino)-2-ethoxynaphthalen-1-yl]-7-[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-b]pyridin-5-one
CID 20622255
7-(1,2-dimethylindol-3-yl)-7-[4-(ethylideneamino)-2-hexoxyphenyl]furo[3,4-b]pyridin-5-one
CID 175346683
7-[4-(diethylamino)-2-ethoxyphenyl]-7-(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one;6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one
CID 162227217
7-[4-(diethylamino)-2-ethoxyphenyl]-7-(1-ethylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 68847413

Frequently Asked Questions

What is the IUPAC name of 7-[2-butoxy-4-(diethylamino)phenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one?
The IUPAC name of 7-[2-butoxy-4-(diethylamino)phenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one (CID 139885391) is 7-[2-butoxy-4-(diethylamino)phenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-[2-butoxy-4-(diethylamino)phenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-[2-butoxy-4-(diethylamino)phenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one is CCCCOc1cc(N(CC)CC)ccc1C1(c2c(-c3ccccc3)n(C)c3ccccc23)OC(=O)c2cccnc21.
What is the InChIKey of 7-[2-butoxy-4-(diethylamino)phenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one?
The InChIKey is UAIXRWOHXMYLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O3/c1-5-8-23-41-31-24-26(39(6-2)7-3)20-21-29(31)36(34-28(35(40)42-36)18-14-22-37-34)32-27-17-12-13-19-30(27)38(4)33(32)25-15-10-9-11-16-25/h9-22,24H,5-8,23H2,1-4H3.
What are the key properties of 7-[2-butoxy-4-(diethylamino)phenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one?
7-[2-butoxy-4-(diethylamino)phenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one has a molecular weight of 559.71 g/mol, XLogP of 7.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-butoxy-4-(diethylamino)phenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one is sourced from PubChem (CID 139885391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).