7-[4-(diethylamino)-2-(3-methylbutoxy)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one

C33H39N3O3 — CID 14177718

IUPAC7-[4-(diethylamino)-2-(3-methylbutoxy)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
SMILESCCN(CC)c1ccc(C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3cccnc32)c(OCCC(C)C)c1
InChIInChI=1S/C33H39N3O3/c1-7-35(8-2)24-16-17-27(29(21-24)38-20-18-22(4)5)33(31-26(32(37)39-33)14-12-19-34-31)30-23(6)36(9-3)28-15-11-10-13-25(28)30/h10-17,19,21-22H,7-9,18,20H2,1-6H3
InChIKeyNMHNWIYMMBQGHG-UHFFFAOYSA-N
MW525.69 g/mol
LogP7.10
Rot. Bonds10

About 7-[4-(diethylamino)-2-(3-methylbutoxy)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one

7-[4-(diethylamino)-2-(3-methylbutoxy)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one (PubChem CID 14177718) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is 7-[4-(diethylamino)-2-(3-methylbutoxy)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-[4-(diethylamino)-2-(3-methylbutoxy)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
PubChem CID14177718
Molecular FormulaC33H39N3O3
Molecular Weight525.69 g/mol
Exact Mass525.30
IUPAC Name7-[4-(diethylamino)-2-(3-methylbutoxy)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
SMILESCCN(CC)c1ccc(C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3cccnc32)c(OCCC(C)C)c1
InChIInChI=1S/C33H39N3O3/c1-7-35(8-2)24-16-17-27(29(21-24)38-20-18-22(4)5)33(31-26(32(37)39-33)14-12-19-34-31)30-23(6)36(9-3)28-15-11-10-13-25(28)30/h10-17,19,21-22H,7-9,18,20H2,1-6H3
InChIKeyNMHNWIYMMBQGHG-UHFFFAOYSA-N
XLogP7.10
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 ≤ 57.10
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-(3-methylbutoxy)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
The IUPAC name of 7-[4-(diethylamino)-2-(3-methylbutoxy)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one (CID 14177718) is 7-[4-(diethylamino)-2-(3-methylbutoxy)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-[4-(diethylamino)-2-(3-methylbutoxy)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-[4-(diethylamino)-2-(3-methylbutoxy)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one is CCN(CC)c1ccc(C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3cccnc32)c(OCCC(C)C)c1.
What is the InChIKey of 7-[4-(diethylamino)-2-(3-methylbutoxy)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
The InChIKey is NMHNWIYMMBQGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-7-35(8-2)24-16-17-27(29(21-24)38-20-18-22(4)5)33(31-26(32(37)39-33)14-12-19-34-31)30-23(6)36(9-3)28-15-11-10-13-25(28)30/h10-17,19,21-22H,7-9,18,20H2,1-6H3.
What are the key properties of 7-[4-(diethylamino)-2-(3-methylbutoxy)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
7-[4-(diethylamino)-2-(3-methylbutoxy)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one has a molecular weight of 525.69 g/mol, XLogP of 7.10, 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-(3-methylbutoxy)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one is sourced from PubChem (CID 14177718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).