7-[4-[bis(prop-2-enyl)amino]-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one

C32H33N3O3 — CID 22283953

IUPAC7-[4-[bis(prop-2-enyl)amino]-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
SMILESC=CCN(CC=C)c1ccc(C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3cccnc32)c(OCC)c1
InChIInChI=1S/C32H33N3O3/c1-6-19-34(20-7-2)23-16-17-26(28(21-23)37-9-4)32(30-25(31(36)38-32)14-12-18-33-30)29-22(5)35(8-3)27-15-11-10-13-24(27)29/h6-7,10-18,21H,1-2,8-9,19-20H2,3-5H3
InChIKeyKRQWEFBPFAXURF-UHFFFAOYSA-N
MW507.63 g/mol
LogP6.40
Rot. Bonds10

About 7-[4-[bis(prop-2-enyl)amino]-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one

7-[4-[bis(prop-2-enyl)amino]-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one (PubChem CID 22283953) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is 7-[4-[bis(prop-2-enyl)amino]-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-[4-[bis(prop-2-enyl)amino]-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
PubChem CID22283953
Molecular FormulaC32H33N3O3
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC Name7-[4-[bis(prop-2-enyl)amino]-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
SMILESC=CCN(CC=C)c1ccc(C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3cccnc32)c(OCC)c1
InChIInChI=1S/C32H33N3O3/c1-6-19-34(20-7-2)23-16-17-26(28(21-23)37-9-4)32(30-25(31(36)38-32)14-12-18-33-30)29-22(5)35(8-3)27-15-11-10-13-24(27)29/h6-7,10-18,21H,1-2,8-9,19-20H2,3-5H3
InChIKeyKRQWEFBPFAXURF-UHFFFAOYSA-N
XLogP6.40
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[bis(prop-2-enyl)amino]-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
The IUPAC name of 7-[4-[bis(prop-2-enyl)amino]-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one (CID 22283953) is 7-[4-[bis(prop-2-enyl)amino]-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-[4-[bis(prop-2-enyl)amino]-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-[4-[bis(prop-2-enyl)amino]-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one is C=CCN(CC=C)c1ccc(C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3cccnc32)c(OCC)c1.
What is the InChIKey of 7-[4-[bis(prop-2-enyl)amino]-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
The InChIKey is KRQWEFBPFAXURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O3/c1-6-19-34(20-7-2)23-16-17-26(28(21-23)37-9-4)32(30-25(31(36)38-32)14-12-18-33-30)29-22(5)35(8-3)27-15-11-10-13-24(27)29/h6-7,10-18,21H,1-2,8-9,19-20H2,3-5H3.
What are the key properties of 7-[4-[bis(prop-2-enyl)amino]-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
7-[4-[bis(prop-2-enyl)amino]-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one has a molecular weight of 507.63 g/mol, XLogP of 6.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[bis(prop-2-enyl)amino]-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one is sourced from PubChem (CID 22283953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).