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

C40H35N5O4 — CID 74058206

IUPAC4-[2-[(2-oxo-3-trityloxyiminopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate
SMILESCC(=O)OCCCCn1c(CN2C(=O)C(=NOC(c3ccccc3)(c3ccccc3)c3ccccc3)c3cccnc32)nc2ccccc21
InChIInChI=1S/C40H35N5O4/c1-29(46)48-27-14-13-26-44-35-24-12-11-23-34(35)42-36(44)28-45-38-33(22-15-25-41-38)37(39(45)47)43-49-40(30-16-5-2-6-17-30,31-18-7-3-8-19-31)32-20-9-4-10-21-32/h2-12,15-25H,13-14,26-28H2,1H3
InChIKeyFQINZRQXMYRBQW-UHFFFAOYSA-N
MW649.75 g/mol
LogP7.03
Rot. Bonds12

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

4-[2-[(2-oxo-3-trityloxyiminopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate (PubChem CID 74058206) has the molecular formula C40H35N5O4 and a molecular weight of 649.75 g/mol. Its IUPAC name is 4-[2-[(2-oxo-3-trityloxyiminopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate.

Molecular Properties

Compound Name4-[2-[(2-oxo-3-trityloxyiminopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate
PubChem CID74058206
Molecular FormulaC40H35N5O4
Molecular Weight649.75 g/mol
Exact Mass649.27
IUPAC Name4-[2-[(2-oxo-3-trityloxyiminopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate
SMILESCC(=O)OCCCCn1c(CN2C(=O)C(=NOC(c3ccccc3)(c3ccccc3)c3ccccc3)c3cccnc32)nc2ccccc21
InChIInChI=1S/C40H35N5O4/c1-29(46)48-27-14-13-26-44-35-24-12-11-23-34(35)42-36(44)28-45-38-33(22-15-25-41-38)37(39(45)47)43-49-40(30-16-5-2-6-17-30,31-18-7-3-8-19-31)32-20-9-4-10-21-32/h2-12,15-25H,13-14,26-28H2,1H3
InChIKeyFQINZRQXMYRBQW-UHFFFAOYSA-N
XLogP7.03
TPSA98.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate
CID 142160012
4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate
CID 23551461
(3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one
CID 59113207
(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-c]pyridin-2-one
CID 23517120
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-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylmethoxyiminoindol-2-one
CID 74058194
methyl 4-[[(Z)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
CID 23517177
[1-(4-phenoxybutyl)benzimidazol-2-yl]methanol
CID 2945062
2-(2-oxoquinoxalin-1-yl)ethyl acetate
CID 175088435
2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole
CID 18885402
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
CID 17006002
tert-butyl N-[4-[2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]carbamate
CID 69317001

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-oxo-3-trityloxyiminopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate?
The IUPAC name of 4-[2-[(2-oxo-3-trityloxyiminopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate (CID 74058206) is 4-[2-[(2-oxo-3-trityloxyiminopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate.
What is the SMILES notation for 4-[2-[(2-oxo-3-trityloxyiminopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate?
The canonical SMILES for 4-[2-[(2-oxo-3-trityloxyiminopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate is CC(=O)OCCCCn1c(CN2C(=O)C(=NOC(c3ccccc3)(c3ccccc3)c3ccccc3)c3cccnc32)nc2ccccc21.
What is the InChIKey of 4-[2-[(2-oxo-3-trityloxyiminopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate?
The InChIKey is FQINZRQXMYRBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N5O4/c1-29(46)48-27-14-13-26-44-35-24-12-11-23-34(35)42-36(44)28-45-38-33(22-15-25-41-38)37(39(45)47)43-49-40(30-16-5-2-6-17-30,31-18-7-3-8-19-31)32-20-9-4-10-21-32/h2-12,15-25H,13-14,26-28H2,1H3.
What are the key properties of 4-[2-[(2-oxo-3-trityloxyiminopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate?
4-[2-[(2-oxo-3-trityloxyiminopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate has a molecular weight of 649.75 g/mol, XLogP of 7.03, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-oxo-3-trityloxyiminopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate is sourced from PubChem (CID 74058206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).