4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate

C21H21N5O3 — CID 142160012

IUPAC4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate
SMILES[H]/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCCOC(C)=O)c2ncccc21
InChIInChI=1S/C21H21N5O3/c1-14(27)29-12-5-4-11-25-17-9-3-2-8-16(17)24-18(25)13-26-20-15(7-6-10-23-20)19(22)21(26)28/h2-3,6-10,22H,4-5,11-13H2,1H3/b22-19+
InChIKeyBKJQYTVTNDIICU-ZBJSNUHESA-N
MW391.43 g/mol
LogP2.69
Rot. Bonds7

About 4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate

4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate (PubChem CID 142160012) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate.

Molecular Properties

Compound Name4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate
PubChem CID142160012
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate
SMILES[H]/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCCOC(C)=O)c2ncccc21
InChIInChI=1S/C21H21N5O3/c1-14(27)29-12-5-4-11-25-17-9-3-2-8-16(17)24-18(25)13-26-20-15(7-6-10-23-20)19(22)21(26)28/h2-3,6-10,22H,4-5,11-13H2,1H3/b22-19+
InChIKeyBKJQYTVTNDIICU-ZBJSNUHESA-N
XLogP2.69
TPSA101.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[(2-oxo-3-trityloxyiminopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate
CID 74058206
4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate
CID 23551461
N-cyclohexyl-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-imine oxide
CID 45272751
2-(2-oxoquinoxalin-1-yl)ethyl acetate
CID 175088435
[1-(4-phenoxybutyl)benzimidazol-2-yl]methanol
CID 2945062
(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-c]pyridin-2-one
CID 23517120
2-ethyl-1-(4-pyridin-4-yloxybutyl)benzimidazole
CID 122190781
2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole
CID 18885402
N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylpropanamide
CID 17006302
2-methyl-N-[[1-(3-phenoxypropyl)benzimidazol-2-yl]methyl]propanamide
CID 17006257
1-[4-(2-methoxyphenoxy)butyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 18885019
N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-2-carboxamide
CID 16966944

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate?
The IUPAC name of 4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate (CID 142160012) is 4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate.
What is the SMILES notation for 4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate?
The canonical SMILES for 4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate is [H]/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCCOC(C)=O)c2ncccc21.
What is the InChIKey of 4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate?
The InChIKey is BKJQYTVTNDIICU-ZBJSNUHESA-N. The full InChI is InChI=1S/C21H21N5O3/c1-14(27)29-12-5-4-11-25-17-9-3-2-8-16(17)24-18(25)13-26-20-15(7-6-10-23-20)19(22)21(26)28/h2-3,6-10,22H,4-5,11-13H2,1H3/b22-19+.
What are the key properties of 4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate?
4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate has a molecular weight of 391.43 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate is sourced from PubChem (CID 142160012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).