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

C36H45N3O3 — CID 22283883

IUPAC7-[4-(dipentylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
SMILESCCCCCN(CCCCC)c1ccc(C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3cccnc32)c(OCC)c1
InChIInChI=1S/C36H45N3O3/c1-6-10-14-23-38(24-15-11-7-2)27-20-21-30(32(25-27)41-9-4)36(34-29(35(40)42-36)18-16-22-37-34)33-26(5)39(8-3)31-19-13-12-17-28(31)33/h12-13,16-22,25H,6-11,14-15,23-24H2,1-5H3
InChIKeyOMKIJGXLRXXCPD-UHFFFAOYSA-N
MW567.77 g/mol
LogP8.41
Rot. Bonds14

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

7-[4-(dipentylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one (PubChem CID 22283883) has the molecular formula C36H45N3O3 and a molecular weight of 567.77 g/mol. Its IUPAC name is 7-[4-(dipentylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-[4-(dipentylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
PubChem CID22283883
Molecular FormulaC36H45N3O3
Molecular Weight567.77 g/mol
Exact Mass567.35
IUPAC Name7-[4-(dipentylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
SMILESCCCCCN(CCCCC)c1ccc(C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3cccnc32)c(OCC)c1
InChIInChI=1S/C36H45N3O3/c1-6-10-14-23-38(24-15-11-7-2)27-20-21-30(32(25-27)41-9-4)36(34-29(35(40)42-36)18-16-22-37-34)33-26(5)39(8-3)31-19-13-12-17-28(31)33/h12-13,16-22,25H,6-11,14-15,23-24H2,1-5H3
InChIKeyOMKIJGXLRXXCPD-UHFFFAOYSA-N
XLogP8.41
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.77
LogP ≤ 58.41
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-(dipentylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
The IUPAC name of 7-[4-(dipentylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one (CID 22283883) is 7-[4-(dipentylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-[4-(dipentylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-[4-(dipentylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one is CCCCCN(CCCCC)c1ccc(C2(c3c(C)n(CC)c4ccccc34)OC(=O)c3cccnc32)c(OCC)c1.
What is the InChIKey of 7-[4-(dipentylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
The InChIKey is OMKIJGXLRXXCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O3/c1-6-10-14-23-38(24-15-11-7-2)27-20-21-30(32(25-27)41-9-4)36(34-29(35(40)42-36)18-16-22-37-34)33-26(5)39(8-3)31-19-13-12-17-28(31)33/h12-13,16-22,25H,6-11,14-15,23-24H2,1-5H3.
What are the key properties of 7-[4-(dipentylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one?
7-[4-(dipentylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one has a molecular weight of 567.77 g/mol, XLogP of 8.41, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(dipentylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one is sourced from PubChem (CID 22283883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).