3-benzoyl-1-benzyl-5-tert-butyl-3-prop-2-enylindol-2-one

C29H29NO2 — CID 164667931

IUPAC3-benzoyl-1-benzyl-5-tert-butyl-3-prop-2-enylindol-2-one
SMILESC=CCC1(C(=O)c2ccccc2)C(=O)N(Cc2ccccc2)c2ccc(C(C)(C)C)cc21
InChIInChI=1S/C29H29NO2/c1-5-18-29(26(31)22-14-10-7-11-15-22)24-19-23(28(2,3)4)16-17-25(24)30(27(29)32)20-21-12-8-6-9-13-21/h5-17,19H,1,18,20H2,2-4H3
InChIKeySHROWFOFSHMGTD-UHFFFAOYSA-N
MW423.56 g/mol
LogP6.23
Rot. Bonds6

About 3-benzoyl-1-benzyl-5-tert-butyl-3-prop-2-enylindol-2-one

3-benzoyl-1-benzyl-5-tert-butyl-3-prop-2-enylindol-2-one (PubChem CID 164667931) has the molecular formula C29H29NO2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-benzoyl-1-benzyl-5-tert-butyl-3-prop-2-enylindol-2-one.

Molecular Properties

Compound Name3-benzoyl-1-benzyl-5-tert-butyl-3-prop-2-enylindol-2-one
PubChem CID164667931
Molecular FormulaC29H29NO2
Molecular Weight423.56 g/mol
Exact Mass423.22
IUPAC Name3-benzoyl-1-benzyl-5-tert-butyl-3-prop-2-enylindol-2-one
SMILESC=CCC1(C(=O)c2ccccc2)C(=O)N(Cc2ccccc2)c2ccc(C(C)(C)C)cc21
InChIInChI=1S/C29H29NO2/c1-5-18-29(26(31)22-14-10-7-11-15-22)24-19-23(28(2,3)4)16-17-25(24)30(27(29)32)20-21-12-8-6-9-13-21/h5-17,19H,1,18,20H2,2-4H3
InChIKeySHROWFOFSHMGTD-UHFFFAOYSA-N
XLogP6.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
CID 15999842
(3R)-1,3-dibenzyl-3-prop-2-enylindol-2-one
CID 102179958
3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one
CID 11014506
(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 27522874
1-benzyl-3-hydroxy-5-methyl-3-[(E)-1-phenylprop-1-enyl]indol-2-one
CID 132571208
(3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
CID 97033010
(3R)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
CID 24862080
3-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-3-prop-2-enylindol-2-one
CID 139255179
(3R)-1-benzyl-3-hydroxy-5-methoxy-3-[(2R)-2-phenylbut-3-enyl]indol-2-one
CID 134952514
tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate
CID 132821898
ethyl 4-benzyl-3-oxo-2-prop-2-enyl-1,4-benzothiazine-2-carboxylate
CID 15360942

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-benzyl-5-tert-butyl-3-prop-2-enylindol-2-one?
The IUPAC name of 3-benzoyl-1-benzyl-5-tert-butyl-3-prop-2-enylindol-2-one (CID 164667931) is 3-benzoyl-1-benzyl-5-tert-butyl-3-prop-2-enylindol-2-one.
What is the SMILES notation for 3-benzoyl-1-benzyl-5-tert-butyl-3-prop-2-enylindol-2-one?
The canonical SMILES for 3-benzoyl-1-benzyl-5-tert-butyl-3-prop-2-enylindol-2-one is C=CCC1(C(=O)c2ccccc2)C(=O)N(Cc2ccccc2)c2ccc(C(C)(C)C)cc21.
What is the InChIKey of 3-benzoyl-1-benzyl-5-tert-butyl-3-prop-2-enylindol-2-one?
The InChIKey is SHROWFOFSHMGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO2/c1-5-18-29(26(31)22-14-10-7-11-15-22)24-19-23(28(2,3)4)16-17-25(24)30(27(29)32)20-21-12-8-6-9-13-21/h5-17,19H,1,18,20H2,2-4H3.
What are the key properties of 3-benzoyl-1-benzyl-5-tert-butyl-3-prop-2-enylindol-2-one?
3-benzoyl-1-benzyl-5-tert-butyl-3-prop-2-enylindol-2-one has a molecular weight of 423.56 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-benzyl-5-tert-butyl-3-prop-2-enylindol-2-one is sourced from PubChem (CID 164667931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).