3-(1-ethyl-2-methylindol-3-yl)-3-(2-ethyl-4-pyrrolidin-1-ylphenyl)-2-benzofuran-1-one

C31H32N2O2 — CID 139802352

IUPAC3-(1-ethyl-2-methylindol-3-yl)-3-(2-ethyl-4-pyrrolidin-1-ylphenyl)-2-benzofuran-1-one
SMILESCCc1cc(N2CCCC2)ccc1C1(c2c(C)n(CC)c3ccccc23)OC(=O)c2ccccc21
InChIInChI=1S/C31H32N2O2/c1-4-22-20-23(32-18-10-11-19-32)16-17-26(22)31(27-14-8-6-12-24(27)30(34)35-31)29-21(3)33(5-2)28-15-9-7-13-25(28)29/h6-9,12-17,20H,4-5,10-11,18-19H2,1-3H3
InChIKeySSJWSBPSLZXGNM-UHFFFAOYSA-N
MW464.61 g/mol
LogP6.59
Rot. Bonds5

About 3-(1-ethyl-2-methylindol-3-yl)-3-(2-ethyl-4-pyrrolidin-1-ylphenyl)-2-benzofuran-1-one

3-(1-ethyl-2-methylindol-3-yl)-3-(2-ethyl-4-pyrrolidin-1-ylphenyl)-2-benzofuran-1-one (PubChem CID 139802352) has the molecular formula C31H32N2O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 3-(1-ethyl-2-methylindol-3-yl)-3-(2-ethyl-4-pyrrolidin-1-ylphenyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(1-ethyl-2-methylindol-3-yl)-3-(2-ethyl-4-pyrrolidin-1-ylphenyl)-2-benzofuran-1-one
PubChem CID139802352
Molecular FormulaC31H32N2O2
Molecular Weight464.61 g/mol
Exact Mass464.25
IUPAC Name3-(1-ethyl-2-methylindol-3-yl)-3-(2-ethyl-4-pyrrolidin-1-ylphenyl)-2-benzofuran-1-one
SMILESCCc1cc(N2CCCC2)ccc1C1(c2c(C)n(CC)c3ccccc23)OC(=O)c2ccccc21
InChIInChI=1S/C31H32N2O2/c1-4-22-20-23(32-18-10-11-19-32)16-17-26(22)31(27-14-8-6-12-24(27)30(34)35-31)29-21(3)33(5-2)28-15-9-7-13-25(28)29/h6-9,12-17,20H,4-5,10-11,18-19H2,1-3H3
InChIKeySSJWSBPSLZXGNM-UHFFFAOYSA-N
XLogP6.59
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2-ethoxy-4-piperidin-1-ylphenyl)-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 154212353
3-[4-(diethylamino)-2-(2-ethoxyethoxy)phenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one
CID 14366001
[4-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-3-methylphenyl]-diethylazanium
CID 86307504
3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one
CID 139689106
2',6'-di(piperidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15918903
4,7-dichloro-3,3-bis(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one
CID 20525378
7-[4-(cyclohexylamino)-2-methoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 139791485
3-[4-(dimethylamino)phenyl]-3-(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one
CID 19073958
3-(1,2-dimethylindol-3-yl)-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one
CID 22755094
2-[2-methyl-3-[1-[2-methyl-1-(2-prop-2-enoyloxyethyl)indol-3-yl]-3-oxo-2-benzofuran-1-yl]indol-1-yl]ethyl prop-2-enoate
CID 129170752
7-(1-ethyl-2-methylindol-3-yl)-7-(1-hexyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 139885872
7-[4-(dimethoxyamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 22283907

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-2-methylindol-3-yl)-3-(2-ethyl-4-pyrrolidin-1-ylphenyl)-2-benzofuran-1-one?
The IUPAC name of 3-(1-ethyl-2-methylindol-3-yl)-3-(2-ethyl-4-pyrrolidin-1-ylphenyl)-2-benzofuran-1-one (CID 139802352) is 3-(1-ethyl-2-methylindol-3-yl)-3-(2-ethyl-4-pyrrolidin-1-ylphenyl)-2-benzofuran-1-one.
What is the SMILES notation for 3-(1-ethyl-2-methylindol-3-yl)-3-(2-ethyl-4-pyrrolidin-1-ylphenyl)-2-benzofuran-1-one?
The canonical SMILES for 3-(1-ethyl-2-methylindol-3-yl)-3-(2-ethyl-4-pyrrolidin-1-ylphenyl)-2-benzofuran-1-one is CCc1cc(N2CCCC2)ccc1C1(c2c(C)n(CC)c3ccccc23)OC(=O)c2ccccc21.
What is the InChIKey of 3-(1-ethyl-2-methylindol-3-yl)-3-(2-ethyl-4-pyrrolidin-1-ylphenyl)-2-benzofuran-1-one?
The InChIKey is SSJWSBPSLZXGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O2/c1-4-22-20-23(32-18-10-11-19-32)16-17-26(22)31(27-14-8-6-12-24(27)30(34)35-31)29-21(3)33(5-2)28-15-9-7-13-25(28)29/h6-9,12-17,20H,4-5,10-11,18-19H2,1-3H3.
What are the key properties of 3-(1-ethyl-2-methylindol-3-yl)-3-(2-ethyl-4-pyrrolidin-1-ylphenyl)-2-benzofuran-1-one?
3-(1-ethyl-2-methylindol-3-yl)-3-(2-ethyl-4-pyrrolidin-1-ylphenyl)-2-benzofuran-1-one has a molecular weight of 464.61 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-2-methylindol-3-yl)-3-(2-ethyl-4-pyrrolidin-1-ylphenyl)-2-benzofuran-1-one is sourced from PubChem (CID 139802352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).