3-benzyl-1-[(4-tert-butylphenyl)methyl]-3H-indol-2-one

C26H27NO — CID 102435409

IUPAC3-benzyl-1-[(4-tert-butylphenyl)methyl]-3H-indol-2-one
SMILESCC(C)(C)c1ccc(CN2C(=O)C(Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C26H27NO/c1-26(2,3)21-15-13-20(14-16-21)18-27-24-12-8-7-11-22(24)23(25(27)28)17-19-9-5-4-6-10-19/h4-16,23H,17-18H2,1-3H3
InChIKeyMWAFBMZWFCUSAH-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.86
Rot. Bonds4

About 3-benzyl-1-[(4-tert-butylphenyl)methyl]-3H-indol-2-one

3-benzyl-1-[(4-tert-butylphenyl)methyl]-3H-indol-2-one (PubChem CID 102435409) has the molecular formula C26H27NO and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-benzyl-1-[(4-tert-butylphenyl)methyl]-3H-indol-2-one.

Molecular Properties

Compound Name3-benzyl-1-[(4-tert-butylphenyl)methyl]-3H-indol-2-one
PubChem CID102435409
Molecular FormulaC26H27NO
Molecular Weight369.51 g/mol
Exact Mass369.21
IUPAC Name3-benzyl-1-[(4-tert-butylphenyl)methyl]-3H-indol-2-one
SMILESCC(C)(C)c1ccc(CN2C(=O)C(Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C26H27NO/c1-26(2,3)21-15-13-20(14-16-21)18-27-24-12-8-7-11-22(24)23(25(27)28)17-19-9-5-4-6-10-19/h4-16,23H,17-18H2,1-3H3
InChIKeyMWAFBMZWFCUSAH-UHFFFAOYSA-N
XLogP5.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-3-butyl-3H-indol-2-one
CID 134908411
1-benzyl-3-(2-oxobutyl)-3H-indol-2-one
CID 53381662
1-benzyl-6-bromo-3-[(4-bromophenyl)methyl]-3H-indol-2-one
CID 139259299
3-[2-azido-2-(4-tert-butylphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3H-indol-2-one
CID 155758654
3-benzyl-1-methyl-3H-indol-2-one
CID 11207126
(3S)-3-benzyl-1-phenyl-3H-indol-2-one
CID 26367892
1-benzyl-3-[(4-bromophenyl)methyl]-5-chloro-3H-indol-2-one
CID 139259282
1-benzyl-3-methoxy-3H-indol-2-one
CID 134908410
(5S)-3-[(4-tert-butylphenyl)methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7917027
(3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one
CID 1470805
2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46507449
1,3-dibenzyl-4-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one
CID 18940592

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(4-tert-butylphenyl)methyl]-3H-indol-2-one?
The IUPAC name of 3-benzyl-1-[(4-tert-butylphenyl)methyl]-3H-indol-2-one (CID 102435409) is 3-benzyl-1-[(4-tert-butylphenyl)methyl]-3H-indol-2-one.
What is the SMILES notation for 3-benzyl-1-[(4-tert-butylphenyl)methyl]-3H-indol-2-one?
The canonical SMILES for 3-benzyl-1-[(4-tert-butylphenyl)methyl]-3H-indol-2-one is CC(C)(C)c1ccc(CN2C(=O)C(Cc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 3-benzyl-1-[(4-tert-butylphenyl)methyl]-3H-indol-2-one?
The InChIKey is MWAFBMZWFCUSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO/c1-26(2,3)21-15-13-20(14-16-21)18-27-24-12-8-7-11-22(24)23(25(27)28)17-19-9-5-4-6-10-19/h4-16,23H,17-18H2,1-3H3.
What are the key properties of 3-benzyl-1-[(4-tert-butylphenyl)methyl]-3H-indol-2-one?
3-benzyl-1-[(4-tert-butylphenyl)methyl]-3H-indol-2-one has a molecular weight of 369.51 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(4-tert-butylphenyl)methyl]-3H-indol-2-one is sourced from PubChem (CID 102435409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).