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

C34H41N3O3 — CID 14177719

IUPAC7-[4-(diethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
SMILESCCCCCCOc1cc(N(CC)CC)ccc1C1(c2c(C)n(CC)c3ccccc23)OC(=O)c2cccnc21
InChIInChI=1S/C34H41N3O3/c1-6-10-11-14-22-39-30-23-25(36(7-2)8-3)19-20-28(30)34(32-27(33(38)40-34)17-15-21-35-32)31-24(5)37(9-4)29-18-13-12-16-26(29)31/h12-13,15-21,23H,6-11,14,22H2,1-5H3
InChIKeyYDYKGVWORCQOTN-UHFFFAOYSA-N
MW539.72 g/mol
LogP7.63
Rot. Bonds12

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

7-[4-(diethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one (PubChem CID 14177719) has the molecular formula C34H41N3O3 and a molecular weight of 539.72 g/mol. Its IUPAC name is 7-[4-(diethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-[4-(diethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
PubChem CID14177719
Molecular FormulaC34H41N3O3
Molecular Weight539.72 g/mol
Exact Mass539.31
IUPAC Name7-[4-(diethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
SMILESCCCCCCOc1cc(N(CC)CC)ccc1C1(c2c(C)n(CC)c3ccccc23)OC(=O)c2cccnc21
InChIInChI=1S/C34H41N3O3/c1-6-10-11-14-22-39-30-23-25(36(7-2)8-3)19-20-28(30)34(32-27(33(38)40-34)17-15-21-35-32)31-24(5)37(9-4)29-18-13-12-16-26(29)31/h12-13,15-21,23H,6-11,14,22H2,1-5H3
InChIKeyYDYKGVWORCQOTN-UHFFFAOYSA-N
XLogP7.63
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 57.63
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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Frequently Asked Questions

What is the IUPAC name of 7-[4-(diethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
The IUPAC name of 7-[4-(diethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one (CID 14177719) is 7-[4-(diethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-[4-(diethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-[4-(diethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one is CCCCCCOc1cc(N(CC)CC)ccc1C1(c2c(C)n(CC)c3ccccc23)OC(=O)c2cccnc21.
What is the InChIKey of 7-[4-(diethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
The InChIKey is YDYKGVWORCQOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O3/c1-6-10-11-14-22-39-30-23-25(36(7-2)8-3)19-20-28(30)34(32-27(33(38)40-34)17-15-21-35-32)31-24(5)37(9-4)29-18-13-12-16-26(29)31/h12-13,15-21,23H,6-11,14,22H2,1-5H3.
What are the key properties of 7-[4-(diethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
7-[4-(diethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one has a molecular weight of 539.72 g/mol, XLogP of 7.63, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(diethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one is sourced from PubChem (CID 14177719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).