6-benzyl-3,3-bis(3-ethyl-4-hydroxyphenyl)-1H-indol-2-one

C31H29NO3 — CID 67550534

IUPAC6-benzyl-3,3-bis(3-ethyl-4-hydroxyphenyl)-1H-indol-2-one
SMILESCCc1cc(C2(c3ccc(O)c(CC)c3)C(=O)Nc3cc(Cc4ccccc4)ccc32)ccc1O
InChIInChI=1S/C31H29NO3/c1-3-22-18-24(11-14-28(22)33)31(25-12-15-29(34)23(4-2)19-25)26-13-10-21(17-27(26)32-30(31)35)16-20-8-6-5-7-9-20/h5-15,17-19,33-34H,3-4,16H2,1-2H3,(H,32,35)
InChIKeyBNDHOWHSLCFOMX-UHFFFAOYSA-N
MW463.58 g/mol
LogP6.10
Rot. Bonds6

About 6-benzyl-3,3-bis(3-ethyl-4-hydroxyphenyl)-1H-indol-2-one

6-benzyl-3,3-bis(3-ethyl-4-hydroxyphenyl)-1H-indol-2-one (PubChem CID 67550534) has the molecular formula C31H29NO3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 6-benzyl-3,3-bis(3-ethyl-4-hydroxyphenyl)-1H-indol-2-one.

Molecular Properties

Compound Name6-benzyl-3,3-bis(3-ethyl-4-hydroxyphenyl)-1H-indol-2-one
PubChem CID67550534
Molecular FormulaC31H29NO3
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Name6-benzyl-3,3-bis(3-ethyl-4-hydroxyphenyl)-1H-indol-2-one
SMILESCCc1cc(C2(c3ccc(O)c(CC)c3)C(=O)Nc3cc(Cc4ccccc4)ccc32)ccc1O
InChIInChI=1S/C31H29NO3/c1-3-22-18-24(11-14-28(22)33)31(25-12-15-29(34)23(4-2)19-25)26-13-10-21(17-27(26)32-30(31)35)16-20-8-6-5-7-9-20/h5-15,17-19,33-34H,3-4,16H2,1-2H3,(H,32,35)
InChIKeyBNDHOWHSLCFOMX-UHFFFAOYSA-N
XLogP6.10
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3,3-bis(3-ethyl-4-hydroxyphenyl)-1H-indol-2-one?
The IUPAC name of 6-benzyl-3,3-bis(3-ethyl-4-hydroxyphenyl)-1H-indol-2-one (CID 67550534) is 6-benzyl-3,3-bis(3-ethyl-4-hydroxyphenyl)-1H-indol-2-one.
What is the SMILES notation for 6-benzyl-3,3-bis(3-ethyl-4-hydroxyphenyl)-1H-indol-2-one?
The canonical SMILES for 6-benzyl-3,3-bis(3-ethyl-4-hydroxyphenyl)-1H-indol-2-one is CCc1cc(C2(c3ccc(O)c(CC)c3)C(=O)Nc3cc(Cc4ccccc4)ccc32)ccc1O.
What is the InChIKey of 6-benzyl-3,3-bis(3-ethyl-4-hydroxyphenyl)-1H-indol-2-one?
The InChIKey is BNDHOWHSLCFOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO3/c1-3-22-18-24(11-14-28(22)33)31(25-12-15-29(34)23(4-2)19-25)26-13-10-21(17-27(26)32-30(31)35)16-20-8-6-5-7-9-20/h5-15,17-19,33-34H,3-4,16H2,1-2H3,(H,32,35).
What are the key properties of 6-benzyl-3,3-bis(3-ethyl-4-hydroxyphenyl)-1H-indol-2-one?
6-benzyl-3,3-bis(3-ethyl-4-hydroxyphenyl)-1H-indol-2-one has a molecular weight of 463.58 g/mol, XLogP of 6.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3,3-bis(3-ethyl-4-hydroxyphenyl)-1H-indol-2-one is sourced from PubChem (CID 67550534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).