3-[4-(dibutylamino)phenyl]-3-(1-ethyl-2-phenylindol-3-yl)-2-benzofuran-1-one

C38H40N2O2 — CID 139704931

IUPAC3-[4-(dibutylamino)phenyl]-3-(1-ethyl-2-phenylindol-3-yl)-2-benzofuran-1-one
SMILESCCCCN(CCCC)c1ccc(C2(c3c(-c4ccccc4)n(CC)c4ccccc34)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C38H40N2O2/c1-4-7-26-39(27-8-5-2)30-24-22-29(23-25-30)38(33-20-14-12-18-31(33)37(41)42-38)35-32-19-13-15-21-34(32)40(6-3)36(35)28-16-10-9-11-17-28/h9-25H,4-8,26-27H2,1-3H3
InChIKeyJGXHLIBUKSVMCV-UHFFFAOYSA-N
MW556.75 g/mol
LogP9.20
Rot. Bonds11

About 3-[4-(dibutylamino)phenyl]-3-(1-ethyl-2-phenylindol-3-yl)-2-benzofuran-1-one

3-[4-(dibutylamino)phenyl]-3-(1-ethyl-2-phenylindol-3-yl)-2-benzofuran-1-one (PubChem CID 139704931) has the molecular formula C38H40N2O2 and a molecular weight of 556.75 g/mol. Its IUPAC name is 3-[4-(dibutylamino)phenyl]-3-(1-ethyl-2-phenylindol-3-yl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[4-(dibutylamino)phenyl]-3-(1-ethyl-2-phenylindol-3-yl)-2-benzofuran-1-one
PubChem CID139704931
Molecular FormulaC38H40N2O2
Molecular Weight556.75 g/mol
Exact Mass556.31
IUPAC Name3-[4-(dibutylamino)phenyl]-3-(1-ethyl-2-phenylindol-3-yl)-2-benzofuran-1-one
SMILESCCCCN(CCCC)c1ccc(C2(c3c(-c4ccccc4)n(CC)c4ccccc34)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C38H40N2O2/c1-4-7-26-39(27-8-5-2)30-24-22-29(23-25-30)38(33-20-14-12-18-31(33)37(41)42-38)35-32-19-13-15-21-34(32)40(6-3)36(35)28-16-10-9-11-17-28/h9-25H,4-8,26-27H2,1-3H3
InChIKeyJGXHLIBUKSVMCV-UHFFFAOYSA-N
XLogP9.20
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one
CID 22292500
3-[4-(dimethylamino)phenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one
CID 19073958
3-[4-(dimethylamino)phenyl]-3-(9-ethylcarbazol-3-yl)-2-benzofuran-1-one
CID 70576549
7-[4-(diethylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 22283915
3-[4-(diethylamino)phenyl]-3-[(Z)-2-(1-ethyl-2-methylindol-3-yl)-2-(1-ethyl-2-phenylindol-3-yl)ethenyl]-2-benzofuran-1-one
CID 67847524
3-(1-butyl-2-methylindol-3-yl)-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one
CID 58964023
6'-(dibutylamino)-2'-phenylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139781460
4-nitro-3,3-bis(1-octyl-2-phenylindol-3-yl)-2-benzofuran-1-one
CID 71366675
7-[4-(dipentylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 22283883
3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 157114567
3-[4-(diethylamino)phenyl]-3-(2-propyl-1H-indol-3-yl)-2-benzofuran-1-one
CID 174979583
5-(1-butyl-2-phenylindol-3-yl)-5-[4-(diethylamino)-2-ethylphenyl]furo[3,4-b]pyrazin-7-one
CID 18916363

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dibutylamino)phenyl]-3-(1-ethyl-2-phenylindol-3-yl)-2-benzofuran-1-one?
The IUPAC name of 3-[4-(dibutylamino)phenyl]-3-(1-ethyl-2-phenylindol-3-yl)-2-benzofuran-1-one (CID 139704931) is 3-[4-(dibutylamino)phenyl]-3-(1-ethyl-2-phenylindol-3-yl)-2-benzofuran-1-one.
What is the SMILES notation for 3-[4-(dibutylamino)phenyl]-3-(1-ethyl-2-phenylindol-3-yl)-2-benzofuran-1-one?
The canonical SMILES for 3-[4-(dibutylamino)phenyl]-3-(1-ethyl-2-phenylindol-3-yl)-2-benzofuran-1-one is CCCCN(CCCC)c1ccc(C2(c3c(-c4ccccc4)n(CC)c4ccccc34)OC(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[4-(dibutylamino)phenyl]-3-(1-ethyl-2-phenylindol-3-yl)-2-benzofuran-1-one?
The InChIKey is JGXHLIBUKSVMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O2/c1-4-7-26-39(27-8-5-2)30-24-22-29(23-25-30)38(33-20-14-12-18-31(33)37(41)42-38)35-32-19-13-15-21-34(32)40(6-3)36(35)28-16-10-9-11-17-28/h9-25H,4-8,26-27H2,1-3H3.
What are the key properties of 3-[4-(dibutylamino)phenyl]-3-(1-ethyl-2-phenylindol-3-yl)-2-benzofuran-1-one?
3-[4-(dibutylamino)phenyl]-3-(1-ethyl-2-phenylindol-3-yl)-2-benzofuran-1-one has a molecular weight of 556.75 g/mol, XLogP of 9.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dibutylamino)phenyl]-3-(1-ethyl-2-phenylindol-3-yl)-2-benzofuran-1-one is sourced from PubChem (CID 139704931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).