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

C31H36N4O3 — CID 22283948

IUPAC7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-methyl-4-(methylamino)indol-3-yl]furo[3,4-b]pyridin-5-one
SMILESCCOc1cc(N(CC)CC)ccc1C1(c2c(C)n(CC)c3cccc(NC)c23)OC(=O)c2cccnc21
InChIInChI=1S/C31H36N4O3/c1-7-34(8-2)21-16-17-23(26(19-21)37-10-4)31(29-22(30(36)38-31)13-12-18-33-29)28-20(5)35(9-3)25-15-11-14-24(32-6)27(25)28/h11-19,32H,7-10H2,1-6H3
InChIKeyKCEQLNFYFOULRY-UHFFFAOYSA-N
MW512.65 g/mol
LogP6.11
Rot. Bonds9

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

7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-methyl-4-(methylamino)indol-3-yl]furo[3,4-b]pyridin-5-one (PubChem CID 22283948) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-methyl-4-(methylamino)indol-3-yl]furo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-methyl-4-(methylamino)indol-3-yl]furo[3,4-b]pyridin-5-one
PubChem CID22283948
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Name7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-methyl-4-(methylamino)indol-3-yl]furo[3,4-b]pyridin-5-one
SMILESCCOc1cc(N(CC)CC)ccc1C1(c2c(C)n(CC)c3cccc(NC)c23)OC(=O)c2cccnc21
InChIInChI=1S/C31H36N4O3/c1-7-34(8-2)21-16-17-23(26(19-21)37-10-4)31(29-22(30(36)38-31)13-12-18-33-29)28-20(5)35(9-3)25-15-11-14-24(32-6)27(25)28/h11-19,32H,7-10H2,1-6H3
InChIKeyKCEQLNFYFOULRY-UHFFFAOYSA-N
XLogP6.11
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-methyl-4-(methylamino)indol-3-yl]furo[3,4-b]pyridin-5-one?
The IUPAC name of 7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-methyl-4-(methylamino)indol-3-yl]furo[3,4-b]pyridin-5-one (CID 22283948) is 7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-methyl-4-(methylamino)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-methyl-4-(methylamino)indol-3-yl]furo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-methyl-4-(methylamino)indol-3-yl]furo[3,4-b]pyridin-5-one is CCOc1cc(N(CC)CC)ccc1C1(c2c(C)n(CC)c3cccc(NC)c23)OC(=O)c2cccnc21.
What is the InChIKey of 7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-methyl-4-(methylamino)indol-3-yl]furo[3,4-b]pyridin-5-one?
The InChIKey is KCEQLNFYFOULRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-7-34(8-2)21-16-17-23(26(19-21)37-10-4)31(29-22(30(36)38-31)13-12-18-33-29)28-20(5)35(9-3)25-15-11-14-24(32-6)27(25)28/h11-19,32H,7-10H2,1-6H3.
What are the key properties of 7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-methyl-4-(methylamino)indol-3-yl]furo[3,4-b]pyridin-5-one?
7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-methyl-4-(methylamino)indol-3-yl]furo[3,4-b]pyridin-5-one has a molecular weight of 512.65 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-methyl-4-(methylamino)indol-3-yl]furo[3,4-b]pyridin-5-one is sourced from PubChem (CID 22283948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).