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

C32H37N3O3 — CID 14177721

IUPAC7-[4-(dimethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
SMILESCCCCCCOc1cc(N(C)C)ccc1C1(c2c(C)n(CC)c3ccccc23)OC(=O)c2cccnc21
InChIInChI=1S/C32H37N3O3/c1-6-8-9-12-20-37-28-21-23(34(4)5)17-18-26(28)32(30-25(31(36)38-32)15-13-19-33-30)29-22(3)35(7-2)27-16-11-10-14-24(27)29/h10-11,13-19,21H,6-9,12,20H2,1-5H3
InChIKeyJPAQVRNKWHVPAT-UHFFFAOYSA-N
MW511.67 g/mol
LogP6.85
Rot. Bonds10

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

7-[4-(dimethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one (PubChem CID 14177721) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is 7-[4-(dimethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-[4-(dimethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
PubChem CID14177721
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC Name7-[4-(dimethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
SMILESCCCCCCOc1cc(N(C)C)ccc1C1(c2c(C)n(CC)c3ccccc23)OC(=O)c2cccnc21
InChIInChI=1S/C32H37N3O3/c1-6-8-9-12-20-37-28-21-23(34(4)5)17-18-26(28)32(30-25(31(36)38-32)15-13-19-33-30)29-22(3)35(7-2)27-16-11-10-14-24(27)29/h10-11,13-19,21H,6-9,12,20H2,1-5H3
InChIKeyJPAQVRNKWHVPAT-UHFFFAOYSA-N
XLogP6.85
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.85
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-(dimethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
The IUPAC name of 7-[4-(dimethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one (CID 14177721) is 7-[4-(dimethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-[4-(dimethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-[4-(dimethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one is CCCCCCOc1cc(N(C)C)ccc1C1(c2c(C)n(CC)c3ccccc23)OC(=O)c2cccnc21.
What is the InChIKey of 7-[4-(dimethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
The InChIKey is JPAQVRNKWHVPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-6-8-9-12-20-37-28-21-23(34(4)5)17-18-26(28)32(30-25(31(36)38-32)15-13-19-33-30)29-22(3)35(7-2)27-16-11-10-14-24(27)29/h10-11,13-19,21H,6-9,12,20H2,1-5H3.
What are the key properties of 7-[4-(dimethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
7-[4-(dimethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one has a molecular weight of 511.67 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(dimethylamino)-2-hexoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one is sourced from PubChem (CID 14177721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).