7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-(2-methylpropyl)indol-3-yl]furo[3,4-b]pyridin-5-one

C33H39N3O3 — CID 22644157

IUPAC7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-(2-methylpropyl)indol-3-yl]furo[3,4-b]pyridin-5-one
SMILESCCOc1cc(N(CC)CC)ccc1C1(c2c(CC(C)C)n(CC)c3ccccc23)OC(=O)c2cccnc21
InChIInChI=1S/C33H39N3O3/c1-7-35(8-2)23-17-18-26(29(21-23)38-10-4)33(31-25(32(37)39-33)15-13-19-34-31)30-24-14-11-12-16-27(24)36(9-3)28(30)20-22(5)6/h11-19,21-22H,7-10,20H2,1-6H3
InChIKeyBZGVJULALYZNQH-UHFFFAOYSA-N
MW525.69 g/mol
LogP6.96
Rot. Bonds10

About 7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-(2-methylpropyl)indol-3-yl]furo[3,4-b]pyridin-5-one

7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-(2-methylpropyl)indol-3-yl]furo[3,4-b]pyridin-5-one (PubChem CID 22644157) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is 7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-(2-methylpropyl)indol-3-yl]furo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-(2-methylpropyl)indol-3-yl]furo[3,4-b]pyridin-5-one
PubChem CID22644157
Molecular FormulaC33H39N3O3
Molecular Weight525.69 g/mol
Exact Mass525.30
IUPAC Name7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-(2-methylpropyl)indol-3-yl]furo[3,4-b]pyridin-5-one
SMILESCCOc1cc(N(CC)CC)ccc1C1(c2c(CC(C)C)n(CC)c3ccccc23)OC(=O)c2cccnc21
InChIInChI=1S/C33H39N3O3/c1-7-35(8-2)23-17-18-26(29(21-23)38-10-4)33(31-25(32(37)39-33)15-13-19-34-31)30-24-14-11-12-16-27(24)36(9-3)28(30)20-22(5)6/h11-19,21-22H,7-10,20H2,1-6H3
InChIKeyBZGVJULALYZNQH-UHFFFAOYSA-N
XLogP6.96
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-(2-methylpropyl)indol-3-yl]furo[3,4-b]pyridin-5-one?
The IUPAC name of 7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-(2-methylpropyl)indol-3-yl]furo[3,4-b]pyridin-5-one (CID 22644157) is 7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-(2-methylpropyl)indol-3-yl]furo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-(2-methylpropyl)indol-3-yl]furo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-(2-methylpropyl)indol-3-yl]furo[3,4-b]pyridin-5-one is CCOc1cc(N(CC)CC)ccc1C1(c2c(CC(C)C)n(CC)c3ccccc23)OC(=O)c2cccnc21.
What is the InChIKey of 7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-(2-methylpropyl)indol-3-yl]furo[3,4-b]pyridin-5-one?
The InChIKey is BZGVJULALYZNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-7-35(8-2)23-17-18-26(29(21-23)38-10-4)33(31-25(32(37)39-33)15-13-19-34-31)30-24-14-11-12-16-27(24)36(9-3)28(30)20-22(5)6/h11-19,21-22H,7-10,20H2,1-6H3.
What are the key properties of 7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-(2-methylpropyl)indol-3-yl]furo[3,4-b]pyridin-5-one?
7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-(2-methylpropyl)indol-3-yl]furo[3,4-b]pyridin-5-one has a molecular weight of 525.69 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-(2-methylpropyl)indol-3-yl]furo[3,4-b]pyridin-5-one is sourced from PubChem (CID 22644157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).