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

C47H45N3O2 — CID 67847524

IUPAC3-[4-(diethylamino)phenyl]-3-[(Z)-2-(1-ethyl-2-methylindol-3-yl)-2-(1-ethyl-2-phenylindol-3-yl)ethenyl]-2-benzofuran-1-one
SMILESCCN(CC)c1ccc(C2(/C=C(/c3c(C)n(CC)c4ccccc34)c3c(-c4ccccc4)n(CC)c4ccccc34)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C47H45N3O2/c1-6-48(7-2)35-29-27-34(28-30-35)47(40-24-16-13-21-36(40)46(51)52-47)31-39(43-32(5)49(8-3)41-25-17-14-22-37(41)43)44-38-23-15-18-26-42(38)50(9-4)45(44)33-19-11-10-12-20-33/h10-31H,6-9H2,1-5H3/b39-31-
InChIKeyRWCOIFUJJUHRIE-RZLPTWENSA-N
MW683.90 g/mol
LogP11.00
Rot. Bonds10

About 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

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 (PubChem CID 67847524) has the molecular formula C47H45N3O2 and a molecular weight of 683.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[4-(diethylamino)phenyl]-3-[(Z)-2-(1-ethyl-2-methylindol-3-yl)-2-(1-ethyl-2-phenylindol-3-yl)ethenyl]-2-benzofuran-1-one
PubChem CID67847524
Molecular FormulaC47H45N3O2
Molecular Weight683.90 g/mol
Exact Mass683.35
IUPAC Name3-[4-(diethylamino)phenyl]-3-[(Z)-2-(1-ethyl-2-methylindol-3-yl)-2-(1-ethyl-2-phenylindol-3-yl)ethenyl]-2-benzofuran-1-one
SMILESCCN(CC)c1ccc(C2(/C=C(/c3c(C)n(CC)c4ccccc34)c3c(-c4ccccc4)n(CC)c4ccccc34)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C47H45N3O2/c1-6-48(7-2)35-29-27-34(28-30-35)47(40-24-16-13-21-36(40)46(51)52-47)31-39(43-32(5)49(8-3)41-25-17-14-22-37(41)43)44-38-23-15-18-26-42(38)50(9-4)45(44)33-19-11-10-12-20-33/h10-31H,6-9H2,1-5H3/b39-31-
InChIKeyRWCOIFUJJUHRIE-RZLPTWENSA-N
XLogP11.00
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.90
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)c1ccc(C2(/C=C(/c3c(C)n(CC)c4ccccc34)c3c(-c4ccccc4)n(CC)c4ccccc34)OC(=O)c3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is RWCOIFUJJUHRIE-RZLPTWENSA-N. The full InChI is InChI=1S/C47H45N3O2/c1-6-48(7-2)35-29-27-34(28-30-35)47(40-24-16-13-21-36(40)46(51)52-47)31-39(43-32(5)49(8-3)41-25-17-14-22-37(41)43)44-38-23-15-18-26-42(38)50(9-4)45(44)33-19-11-10-12-20-33/h10-31H,6-9H2,1-5H3/b39-31-.
What are the key properties of 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?
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 has a molecular weight of 683.90 g/mol, XLogP of 11.00, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67847524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).