1-benzyl-3-[2-[2-(4-ethoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1H-indol-3-yl]-3H-indol-2-one

C39H37N3O3 — CID 122222668

IUPAC1-benzyl-3-[2-[2-(4-ethoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1H-indol-3-yl]-3H-indol-2-one
SMILESCCOc1ccc(NC2=C(c3[nH]c4ccccc4c3C3C(=O)N(Cc4ccccc4)c4ccccc43)C(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C39H37N3O3/c1-4-45-27-20-18-26(19-21-27)40-31-22-39(2,3)23-33(43)36(31)37-34(28-14-8-10-16-30(28)41-37)35-29-15-9-11-17-32(29)42(38(35)44)24-25-12-6-5-7-13-25/h5-21,35,40-41H,4,22-24H2,1-3H3
InChIKeyWUYWNGMVGFGGJZ-UHFFFAOYSA-N
MW595.74 g/mol
LogP8.46
Rot. Bonds8

About 1-benzyl-3-[2-[2-(4-ethoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1H-indol-3-yl]-3H-indol-2-one

1-benzyl-3-[2-[2-(4-ethoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1H-indol-3-yl]-3H-indol-2-one (PubChem CID 122222668) has the molecular formula C39H37N3O3 and a molecular weight of 595.74 g/mol. Its IUPAC name is 1-benzyl-3-[2-[2-(4-ethoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1H-indol-3-yl]-3H-indol-2-one.

Molecular Properties

Compound Name1-benzyl-3-[2-[2-(4-ethoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1H-indol-3-yl]-3H-indol-2-one
PubChem CID122222668
Molecular FormulaC39H37N3O3
Molecular Weight595.74 g/mol
Exact Mass595.28
IUPAC Name1-benzyl-3-[2-[2-(4-ethoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1H-indol-3-yl]-3H-indol-2-one
SMILESCCOc1ccc(NC2=C(c3[nH]c4ccccc4c3C3C(=O)N(Cc4ccccc4)c4ccccc43)C(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C39H37N3O3/c1-4-45-27-20-18-26(19-21-27)40-31-22-39(2,3)23-33(43)36(31)37-34(28-14-8-10-16-30(28)41-37)35-29-15-9-11-17-32(29)42(38(35)44)24-25-12-6-5-7-13-25/h5-21,35,40-41H,4,22-24H2,1-3H3
InChIKeyWUYWNGMVGFGGJZ-UHFFFAOYSA-N
XLogP8.46
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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1-benzyl-3-(4-ethoxyanilino)pyrrole-2,5-dione
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1-benzyl-6-bromo-3-[2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1H-indol-3-yl]-3H-indol-2-one
CID 132967088
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CID 139193625
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CID 126274314
1-[(4-chlorophenyl)methyl]-3-(4-ethoxyanilino)-4-phenylpyrrole-2,5-dione
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1-benzyl-3-methoxy-3H-indol-2-one
CID 134908410
N-[(3S)-1-[(4-butoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetamide
CID 9178339
2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 22334809
(4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
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1-benzyl-3-butyl-3H-indol-2-one
CID 134908411

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[2-(4-ethoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1H-indol-3-yl]-3H-indol-2-one?
The IUPAC name of 1-benzyl-3-[2-[2-(4-ethoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1H-indol-3-yl]-3H-indol-2-one (CID 122222668) is 1-benzyl-3-[2-[2-(4-ethoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1H-indol-3-yl]-3H-indol-2-one.
What is the SMILES notation for 1-benzyl-3-[2-[2-(4-ethoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1H-indol-3-yl]-3H-indol-2-one?
The canonical SMILES for 1-benzyl-3-[2-[2-(4-ethoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1H-indol-3-yl]-3H-indol-2-one is CCOc1ccc(NC2=C(c3[nH]c4ccccc4c3C3C(=O)N(Cc4ccccc4)c4ccccc43)C(=O)CC(C)(C)C2)cc1.
What is the InChIKey of 1-benzyl-3-[2-[2-(4-ethoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1H-indol-3-yl]-3H-indol-2-one?
The InChIKey is WUYWNGMVGFGGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O3/c1-4-45-27-20-18-26(19-21-27)40-31-22-39(2,3)23-33(43)36(31)37-34(28-14-8-10-16-30(28)41-37)35-29-15-9-11-17-32(29)42(38(35)44)24-25-12-6-5-7-13-25/h5-21,35,40-41H,4,22-24H2,1-3H3.
What are the key properties of 1-benzyl-3-[2-[2-(4-ethoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1H-indol-3-yl]-3H-indol-2-one?
1-benzyl-3-[2-[2-(4-ethoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1H-indol-3-yl]-3H-indol-2-one has a molecular weight of 595.74 g/mol, XLogP of 8.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[2-(4-ethoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1H-indol-3-yl]-3H-indol-2-one is sourced from PubChem (CID 122222668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).