3-[2-azido-2-(4-tert-butylphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3H-indol-2-one

C28H30N4O2 — CID 155758654

IUPAC3-[2-azido-2-(4-tert-butylphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3H-indol-2-one
SMILESCOc1ccc(CN2C(=O)C(CC(N=[N+]=[N-])c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1
InChIInChI=1S/C28H30N4O2/c1-28(2,3)21-13-11-20(12-14-21)25(30-31-29)17-24-23-7-5-6-8-26(23)32(27(24)33)18-19-9-15-22(34-4)16-10-19/h5-16,24-25H,17-18H2,1-4H3
InChIKeyHRZJMHHPSPTEKM-UHFFFAOYSA-N
MW454.57 g/mol
LogP7.06
Rot. Bonds7

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

3-[2-azido-2-(4-tert-butylphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3H-indol-2-one (PubChem CID 155758654) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-[2-azido-2-(4-tert-butylphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3H-indol-2-one.

Molecular Properties

Compound Name3-[2-azido-2-(4-tert-butylphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3H-indol-2-one
PubChem CID155758654
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name3-[2-azido-2-(4-tert-butylphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3H-indol-2-one
SMILESCOc1ccc(CN2C(=O)C(CC(N=[N+]=[N-])c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1
InChIInChI=1S/C28H30N4O2/c1-28(2,3)21-13-11-20(12-14-21)25(30-31-29)17-24-23-7-5-6-8-26(23)32(27(24)33)18-19-9-15-22(34-4)16-10-19/h5-16,24-25H,17-18H2,1-4H3
InChIKeyHRZJMHHPSPTEKM-UHFFFAOYSA-N
XLogP7.06
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-1-[(4-tert-butylphenyl)methyl]-3H-indol-2-one
CID 102435409
1-[(4-methoxyphenyl)methyl]-3-pyrrol-1-yl-3H-indol-2-one
CID 71728903
(7S)-7-ethyl-12-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-benzo[c]acridine
CID 134959439
(7R)-7-amino-5-[(4-methoxyphenyl)methyl]-7H-benzo[d][1]benzazepin-6-one
CID 69040290
1-benzyl-3-butyl-3H-indol-2-one
CID 134908411
3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]-3H-quinoxalin-2-one
CID 70055125
1-benzyl-3-(2-oxobutyl)-3H-indol-2-one
CID 53381662
1-benzyl-3-methoxy-3H-indol-2-one
CID 134908410
1-benzyl-3-[N-[bis(dimethylamino)phosphoryl]-4-methoxyanilino]-3H-indol-2-one
CID 73334570
1-tert-butyl-4-[(4-methoxyphenyl)-phenylmethyl]benzene
CID 102293623
1-tert-butyl-4-[(1S)-1-(4-methoxyphenyl)propyl]benzene
CID 137362247
(3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one
CID 1470805

Frequently Asked Questions

What is the IUPAC name of 3-[2-azido-2-(4-tert-butylphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3H-indol-2-one?
The IUPAC name of 3-[2-azido-2-(4-tert-butylphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3H-indol-2-one (CID 155758654) is 3-[2-azido-2-(4-tert-butylphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3H-indol-2-one.
What is the SMILES notation for 3-[2-azido-2-(4-tert-butylphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3H-indol-2-one?
The canonical SMILES for 3-[2-azido-2-(4-tert-butylphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3H-indol-2-one is COc1ccc(CN2C(=O)C(CC(N=[N+]=[N-])c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1.
What is the InChIKey of 3-[2-azido-2-(4-tert-butylphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3H-indol-2-one?
The InChIKey is HRZJMHHPSPTEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-28(2,3)21-13-11-20(12-14-21)25(30-31-29)17-24-23-7-5-6-8-26(23)32(27(24)33)18-19-9-15-22(34-4)16-10-19/h5-16,24-25H,17-18H2,1-4H3.
What are the key properties of 3-[2-azido-2-(4-tert-butylphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3H-indol-2-one?
3-[2-azido-2-(4-tert-butylphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3H-indol-2-one has a molecular weight of 454.57 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-azido-2-(4-tert-butylphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3H-indol-2-one is sourced from PubChem (CID 155758654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).