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

C62H74N6O5 — CID 162227217

IUPAC7-[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
SMILESCCCCCCCCn1c(C)c(C2(c3ccc(N(CC)CC)cc3OCC)OC(=O)c3cccnc32)c2ccccc21.CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1
InChIInChI=1S/C36H45N3O3.C26H29N3O2/c1-6-10-11-12-13-16-24-39-26(5)33(28-18-14-15-20-31(28)39)36(34-29(35(40)42-36)19-17-23-37-34)30-22-21-27(38(7-2)8-3)25-32(30)41-9-4;1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h14-15,17-23,25H,6-13,16,24H2,1-5H3;7-17H,1-6H3
InChIKeyZUXNPICZJVNMKO-UHFFFAOYSA-N
MW983.31 g/mol
LogP12.76
Rot. Bonds19

About 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

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 (PubChem CID 162227217) has the molecular formula C62H74N6O5 and a molecular weight of 983.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID162227217
Molecular FormulaC62H74N6O5
Molecular Weight983.31 g/mol
Exact Mass982.57
IUPAC Name7-[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
SMILESCCCCCCCCn1c(C)c(C2(c3ccc(N(CC)CC)cc3OCC)OC(=O)c3cccnc32)c2ccccc21.CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1
InChIInChI=1S/C36H45N3O3.C26H29N3O2/c1-6-10-11-12-13-16-24-39-26(5)33(28-18-14-15-20-31(28)39)36(34-29(35(40)42-36)19-17-23-37-34)30-22-21-27(38(7-2)8-3)25-32(30)41-9-4;1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h14-15,17-23,25H,6-13,16,24H2,1-5H3;7-17H,1-6H3
InChIKeyZUXNPICZJVNMKO-UHFFFAOYSA-N
XLogP12.76
TPSA92.61 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.31
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[4-(diethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 18998081
7-[4-(dimethylamino)-2-ethoxyphenyl]-7-(2-ethyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 18998129
7-[4-(dipentylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 22283883
3-(1-butyl-2-methylindol-3-yl)-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one
CID 58964023
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
3-[4-(dimethylamino)phenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one
CID 19073958
3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one
CID 139689106
7-[4-(diethylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 22283915
3-[2-butoxy-4-(diethylamino)phenyl]-3-(2-methyl-1-pentylindol-3-yl)furo[3,4-c]pyridin-1-one
CID 139669632
7-[4-(dimethoxyamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 22283907
7-[4-(diethylamino)-2-ethoxyphenyl]-7-[1-ethyl-2-(2-methylpropyl)indol-3-yl]furo[3,4-b]pyridin-5-one
CID 22644157
7-[4-(diethylamino)-2-(3-methylbutoxy)phenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 14177718

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCn1c(C)c(C2(c3ccc(N(CC)CC)cc3OCC)OC(=O)c3cccnc32)c2ccccc21.CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1.
What is the InChIKey of 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?
The InChIKey is ZUXNPICZJVNMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O3.C26H29N3O2/c1-6-10-11-12-13-16-24-39-26(5)33(28-18-14-15-20-31(28)39)36(34-29(35(40)42-36)19-17-23-37-34)30-22-21-27(38(7-2)8-3)25-32(30)41-9-4;1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h14-15,17-23,25H,6-13,16,24H2,1-5H3;7-17H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 983.31 g/mol, XLogP of 12.76, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162227217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).