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

C34H41N3O4 — CID 22283980

IUPAC7-[2-ethoxy-4-(3-ethylhexan-3-yloxyamino)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
SMILESCCCC(CC)(CC)ONc1ccc(C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3cccnc32)c(OCC)c1
InChIInChI=1S/C34H41N3O4/c1-7-20-33(8-2,9-3)41-36-24-18-19-27(29(22-24)39-11-5)34(31-26(32(38)40-34)16-14-21-35-31)30-23(6)37(10-4)28-17-13-12-15-25(28)30/h12-19,21-22,36H,7-11,20H2,1-6H3
InChIKeyQBNTWIHQYBUPCB-UHFFFAOYSA-N
MW555.72 g/mol
LogP7.93
Rot. Bonds12

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

7-[2-ethoxy-4-(3-ethylhexan-3-yloxyamino)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one (PubChem CID 22283980) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is 7-[2-ethoxy-4-(3-ethylhexan-3-yloxyamino)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-[2-ethoxy-4-(3-ethylhexan-3-yloxyamino)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
PubChem CID22283980
Molecular FormulaC34H41N3O4
Molecular Weight555.72 g/mol
Exact Mass555.31
IUPAC Name7-[2-ethoxy-4-(3-ethylhexan-3-yloxyamino)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
SMILESCCCC(CC)(CC)ONc1ccc(C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3cccnc32)c(OCC)c1
InChIInChI=1S/C34H41N3O4/c1-7-20-33(8-2,9-3)41-36-24-18-19-27(29(22-24)39-11-5)34(31-26(32(38)40-34)16-14-21-35-31)30-23(6)37(10-4)28-17-13-12-15-25(28)30/h12-19,21-22,36H,7-11,20H2,1-6H3
InChIKeyQBNTWIHQYBUPCB-UHFFFAOYSA-N
XLogP7.93
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-ethoxy-4-(3-ethylhexan-3-yloxyamino)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
The IUPAC name of 7-[2-ethoxy-4-(3-ethylhexan-3-yloxyamino)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one (CID 22283980) is 7-[2-ethoxy-4-(3-ethylhexan-3-yloxyamino)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-[2-ethoxy-4-(3-ethylhexan-3-yloxyamino)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-[2-ethoxy-4-(3-ethylhexan-3-yloxyamino)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one is CCCC(CC)(CC)ONc1ccc(C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3cccnc32)c(OCC)c1.
What is the InChIKey of 7-[2-ethoxy-4-(3-ethylhexan-3-yloxyamino)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
The InChIKey is QBNTWIHQYBUPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O4/c1-7-20-33(8-2,9-3)41-36-24-18-19-27(29(22-24)39-11-5)34(31-26(32(38)40-34)16-14-21-35-31)30-23(6)37(10-4)28-17-13-12-15-25(28)30/h12-19,21-22,36H,7-11,20H2,1-6H3.
What are the key properties of 7-[2-ethoxy-4-(3-ethylhexan-3-yloxyamino)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
7-[2-ethoxy-4-(3-ethylhexan-3-yloxyamino)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one has a molecular weight of 555.72 g/mol, XLogP of 7.93, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-ethoxy-4-(3-ethylhexan-3-yloxyamino)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one is sourced from PubChem (CID 22283980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).