5,5-bis(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-7-one

C41H51N3O2 — CID 139669542

IUPAC5,5-bis(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-7-one
SMILESCCCCCCCCn1c(C)c(C2(c3c(C)n(CCCCCCCC)c4ccccc34)OC(=O)c3ncccc32)c2ccccc21
InChIInChI=1S/C41H51N3O2/c1-5-7-9-11-13-19-28-43-30(3)37(32-22-15-17-25-35(32)43)41(34-24-21-27-42-39(34)40(45)46-41)38-31(4)44(29-20-14-12-10-8-6-2)36-26-18-16-23-33(36)38/h15-18,21-27H,5-14,19-20,28-29H2,1-4H3
InChIKeyFWQXRMVKBHYFGW-UHFFFAOYSA-N
MW617.88 g/mol
LogP10.79
Rot. Bonds16

About 5,5-bis(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-7-one

5,5-bis(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-7-one (PubChem CID 139669542) has the molecular formula C41H51N3O2 and a molecular weight of 617.88 g/mol. Its IUPAC name is 5,5-bis(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name5,5-bis(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-7-one
PubChem CID139669542
Molecular FormulaC41H51N3O2
Molecular Weight617.88 g/mol
Exact Mass617.40
IUPAC Name5,5-bis(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-7-one
SMILESCCCCCCCCn1c(C)c(C2(c3c(C)n(CCCCCCCC)c4ccccc34)OC(=O)c3ncccc32)c2ccccc21
InChIInChI=1S/C41H51N3O2/c1-5-7-9-11-13-19-28-43-30(3)37(32-22-15-17-25-35(32)43)41(34-24-21-27-42-39(34)40(45)46-41)38-31(4)44(29-20-14-12-10-8-6-2)36-26-18-16-23-33(36)38/h15-18,21-27H,5-14,19-20,28-29H2,1-4H3
InChIKeyFWQXRMVKBHYFGW-UHFFFAOYSA-N
XLogP10.79
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.88
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,5-bis(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-7-one with MolForge

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Related Compounds

7-(1-ethyl-2-methylindol-3-yl)-7-(1-hexyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 139885872
5-(1-butyl-2-methylindol-3-yl)-5-[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-7-one
CID 139669503
7-(2,4-dimethylphenyl)-7-(2-methyl-1-pentylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 59881545
5-[4-(diethylamino)-2-pentoxyphenyl]-5-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-7-one
CID 14177724
3-[4-(dimethylamino)phenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one
CID 19073958
5-(1-ethylindol-3-yl)-5-(1-pentylindol-3-yl)furo[3,4-b]pyridin-7-one
CID 139669553
7-(1-butylindol-3-yl)-7-(1-butyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 167157509
[7-(2-methyl-1-octylindol-3-yl)-5-oxofuro[3,4-b]pyridin-7-yl] acetate
CID 19795549
[1-(2-methyl-1-octylindol-3-yl)-3-oxo-2-benzofuran-1-yl] acetate
CID 19795525
5,5-bis(1-ethylindol-3-yl)furo[3,4-b]pyridin-7-one
CID 139669511
7-[4-(diethylamino)-2-ethoxyphenyl]-7-(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one;6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1-one
CID 162227217
5-[4-(dimethylamino)-2-methylphenyl]-5-(1,2-dimethylindol-3-yl)furo[3,4-b]pyridin-7-one
CID 138630759

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-7-one?
The IUPAC name of 5,5-bis(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-7-one (CID 139669542) is 5,5-bis(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-7-one.
What is the SMILES notation for 5,5-bis(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-7-one?
The canonical SMILES for 5,5-bis(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-7-one is CCCCCCCCn1c(C)c(C2(c3c(C)n(CCCCCCCC)c4ccccc34)OC(=O)c3ncccc32)c2ccccc21.
What is the InChIKey of 5,5-bis(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-7-one?
The InChIKey is FWQXRMVKBHYFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N3O2/c1-5-7-9-11-13-19-28-43-30(3)37(32-22-15-17-25-35(32)43)41(34-24-21-27-42-39(34)40(45)46-41)38-31(4)44(29-20-14-12-10-8-6-2)36-26-18-16-23-33(36)38/h15-18,21-27H,5-14,19-20,28-29H2,1-4H3.
What are the key properties of 5,5-bis(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-7-one?
5,5-bis(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-7-one has a molecular weight of 617.88 g/mol, XLogP of 10.79, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-7-one is sourced from PubChem (CID 139669542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).