1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylmethoxyiminoindol-2-one

C28H28N4O2 — CID 74058194

IUPAC1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylmethoxyiminoindol-2-one
SMILESCC(C)CCn1c(CN2C(=O)C(=NOCc3ccccc3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C28H28N4O2/c1-20(2)16-17-31-25-15-9-7-13-23(25)29-26(31)18-32-24-14-8-6-12-22(24)27(28(32)33)30-34-19-21-10-4-3-5-11-21/h3-15,20H,16-19H2,1-2H3
InChIKeyKFCONXFROOLQKJ-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.55
Rot. Bonds8

About 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylmethoxyiminoindol-2-one

1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylmethoxyiminoindol-2-one (PubChem CID 74058194) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylmethoxyiminoindol-2-one.

Molecular Properties

Compound Name1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylmethoxyiminoindol-2-one
PubChem CID74058194
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylmethoxyiminoindol-2-one
SMILESCC(C)CCn1c(CN2C(=O)C(=NOCc3ccccc3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C28H28N4O2/c1-20(2)16-17-31-25-15-9-7-13-23(25)29-26(31)18-32-24-14-8-6-12-22(24)27(28(32)33)30-34-19-21-10-4-3-5-11-21/h3-15,20H,16-19H2,1-2H3
InChIKeyKFCONXFROOLQKJ-UHFFFAOYSA-N
XLogP5.55
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(Z)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
CID 23517177
(3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one
CID 59113207
N-benzyl-2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxo-3H-indol-3-yl]acetamide
CID 23517197
(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-c]pyridin-2-one
CID 23517120
(3E)-5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfanylphenyl)methoxyimino]indol-2-one
CID 142159965
5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]indol-2-one
CID 72649108
5-isocyano-1-(3-methylbutyl)-2-(phenylmethoxymethyl)benzimidazole
CID 23551401
methyl 4-[[[1-[[1-[2-(dimethylamino)ethyl]-5-fluorobenzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
CID 74058227
tert-butyl N-[[2-[[(3Z)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate
CID 87962639
1-benzyl-4-methyl-5-[(Z)-2-(methylamino)ethenyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]imidazol-2-one
CID 142101813
N-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylpropanamide
CID 16970595
methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551558

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylmethoxyiminoindol-2-one?
The IUPAC name of 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylmethoxyiminoindol-2-one (CID 74058194) is 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylmethoxyiminoindol-2-one.
What is the SMILES notation for 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylmethoxyiminoindol-2-one?
The canonical SMILES for 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylmethoxyiminoindol-2-one is CC(C)CCn1c(CN2C(=O)C(=NOCc3ccccc3)c3ccccc32)nc2ccccc21.
What is the InChIKey of 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylmethoxyiminoindol-2-one?
The InChIKey is KFCONXFROOLQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-20(2)16-17-31-25-15-9-7-13-23(25)29-26(31)18-32-24-14-8-6-12-22(24)27(28(32)33)30-34-19-21-10-4-3-5-11-21/h3-15,20H,16-19H2,1-2H3.
What are the key properties of 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylmethoxyiminoindol-2-one?
1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylmethoxyiminoindol-2-one has a molecular weight of 452.56 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylmethoxyiminoindol-2-one is sourced from PubChem (CID 74058194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).