sodium;benzoyl chloride;6-chloro-1H-pyrrolo[2,3-b]pyridine;4-[(6-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(6-chloropyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone;7-hydroxypyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;hydroxide

C53H41Cl4N12NaO4S — CID 158821516

IUPACsodium;benzoyl chloride;6-chloro-1H-pyrrolo[2,3-b]pyridine;4-[(6-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(6-chloropyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone;7-hydroxypyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;hydroxide
SMILESClc1ccc2cc[nH]c2n1.O=C(Cl)c1ccccc1.O=C(c1ccccc1)n1ccc2ccc(Cl)nc21.On1cccc2ccnc1-2.S=c1[nH]cc(Cn2ccc3ccc(Cl)nc32)[nH]1.[Na+].[OH-].c1cnc2[nH]ccc2c1
InChIInChI=1S/C14H9ClN2O.C11H9ClN4S.C7H5ClN2.C7H5ClO.C7H6N2O.C7H6N2.Na.H2O/c15-12-7-6-10-8-9-17(13(10)16-12)14(18)11-4-2-1-3-5-11;12-9-2-1-7-3-4-16(10(7)15-9)6-8-5-13-11(17)14-8;8-6-2-1-5-3-4-9-7(5)10-6;8-7(9)6-4-2-1-3-5-6;10-9-5-1-2-6-3-4-8-7(6)9;1-2-6-3-5-9-7(6)8-4-1;;/h1-9H;1-5H,6H2,(H2,13,14,17);1-4H,(H,9,10);1-5H;1-5,10H;1-5H,(H,8,9);;1H2/q;;;;;;+1;/p-1
InChIKeyUXRFWYJQTBQKIO-UHFFFAOYSA-M
MW1106.86 g/mol
LogP10.40
Rot. Bonds4

About sodium;benzoyl chloride;6-chloro-1H-pyrrolo[2,3-b]pyridine;4-[(6-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(6-chloropyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone;7-hydroxypyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;hydroxide

sodium;benzoyl chloride;6-chloro-1H-pyrrolo[2,3-b]pyridine;4-[(6-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(6-chloropyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone;7-hydroxypyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;hydroxide (PubChem CID 158821516) has the molecular formula C53H41Cl4N12NaO4S and a molecular weight of 1106.86 g/mol. Its IUPAC name is sodium;benzoyl chloride;6-chloro-1H-pyrrolo[2,3-b]pyridine;4-[(6-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(6-chloropyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone;7-hydroxypyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;hydroxide.

Molecular Properties

Compound Namesodium;benzoyl chloride;6-chloro-1H-pyrrolo[2,3-b]pyridine;4-[(6-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(6-chloropyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone;7-hydroxypyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;hydroxide
PubChem CID158821516
Molecular FormulaC53H41Cl4N12NaO4S
Molecular Weight1106.86 g/mol
Exact Mass1104.17
IUPAC Namesodium;benzoyl chloride;6-chloro-1H-pyrrolo[2,3-b]pyridine;4-[(6-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(6-chloropyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone;7-hydroxypyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;hydroxide
SMILESClc1ccc2cc[nH]c2n1.O=C(Cl)c1ccccc1.O=C(c1ccccc1)n1ccc2ccc(Cl)nc21.On1cccc2ccnc1-2.S=c1[nH]cc(Cn2ccc3ccc(Cl)nc32)[nH]1.[Na+].[OH-].c1cnc2[nH]ccc2c1
InChIInChI=1S/C14H9ClN2O.C11H9ClN4S.C7H5ClN2.C7H5ClO.C7H6N2O.C7H6N2.Na.H2O/c15-12-7-6-10-8-9-17(13(10)16-12)14(18)11-4-2-1-3-5-11;12-9-2-1-7-3-4-16(10(7)15-9)6-8-5-13-11(17)14-8;8-6-2-1-5-3-4-9-7(5)10-6;8-7(9)6-4-2-1-3-5-6;10-9-5-1-2-6-3-4-8-7(6)9;1-2-6-3-5-9-7(6)8-4-1;;/h1-9H;1-5H,6H2,(H2,13,14,17);1-4H,(H,9,10);1-5H;1-5,10H;1-5H,(H,8,9);;1H2/q;;;;;;+1;/p-1
InChIKeyUXRFWYJQTBQKIO-UHFFFAOYSA-M
XLogP10.40
TPSA226.77 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.86
LogP ≤ 510.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze sodium;benzoyl chloride;6-chloro-1H-pyrrolo[2,3-b]pyridine;4-[(6-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(6-chloropyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone;7-hydroxypyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;hydroxide with MolForge

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Related Compounds

ethane;4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-1,3-dihydroimidazole-2-thione
CID 161226804
N-hydroxy-4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)benzamide
CID 118437647
2-phenyl-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 90556234
pyridine;1H-pyrrolo[2,3-b]pyridine
CID 137361051
molecular hydrogen;propane;1H-pyrrolo[2,3-b]pyridine
CID 163390123
[2-chloro-6-[2-(4-chlorophenyl)ethyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(4-chlorophenyl)methanol;2,6-dichloropyridine-3-carbonyl chloride;2,6-dichloropyridine-3-carboxylic acid;(2,6-dichloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1H-pyrrolo[2,3-b]pyridine
CID 157205068
[2-chloro-6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(4-chlorophenyl)methanamine;2,6-dichloropyridine-3-carbonyl chloride;2,6-dichloropyridine-3-carboxylic acid;(2,6-dichloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1H-pyrrolo[2,3-b]pyridine
CID 159135460
methyl 3-[[6-(1-benzoylindol-6-yl)indol-1-yl]methyl]benzoate
CID 56851741
3-chlorobenzoic acid;4-chloro-7-hydroxypyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine
CID 158732779
pyrimidin-2-amine;1H-pyrrolo[2,3-b]pyridine
CID 67326610
(6-chloroindol-1-yl)-pyridin-2-ylmethanone
CID 175014523
CID 158972808
CID 158972808

Frequently Asked Questions

What is the IUPAC name of sodium;benzoyl chloride;6-chloro-1H-pyrrolo[2,3-b]pyridine;4-[(6-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(6-chloropyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone;7-hydroxypyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;hydroxide?
The IUPAC name of sodium;benzoyl chloride;6-chloro-1H-pyrrolo[2,3-b]pyridine;4-[(6-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(6-chloropyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone;7-hydroxypyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;hydroxide (CID 158821516) is sodium;benzoyl chloride;6-chloro-1H-pyrrolo[2,3-b]pyridine;4-[(6-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(6-chloropyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone;7-hydroxypyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;hydroxide.
What is the SMILES notation for sodium;benzoyl chloride;6-chloro-1H-pyrrolo[2,3-b]pyridine;4-[(6-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(6-chloropyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone;7-hydroxypyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;hydroxide?
The canonical SMILES for sodium;benzoyl chloride;6-chloro-1H-pyrrolo[2,3-b]pyridine;4-[(6-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(6-chloropyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone;7-hydroxypyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;hydroxide is Clc1ccc2cc[nH]c2n1.O=C(Cl)c1ccccc1.O=C(c1ccccc1)n1ccc2ccc(Cl)nc21.On1cccc2ccnc1-2.S=c1[nH]cc(Cn2ccc3ccc(Cl)nc32)[nH]1.[Na+].[OH-].c1cnc2[nH]ccc2c1.
What is the InChIKey of sodium;benzoyl chloride;6-chloro-1H-pyrrolo[2,3-b]pyridine;4-[(6-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(6-chloropyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone;7-hydroxypyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;hydroxide?
The InChIKey is UXRFWYJQTBQKIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9ClN2O.C11H9ClN4S.C7H5ClN2.C7H5ClO.C7H6N2O.C7H6N2.Na.H2O/c15-12-7-6-10-8-9-17(13(10)16-12)14(18)11-4-2-1-3-5-11;12-9-2-1-7-3-4-16(10(7)15-9)6-8-5-13-11(17)14-8;8-6-2-1-5-3-4-9-7(5)10-6;8-7(9)6-4-2-1-3-5-6;10-9-5-1-2-6-3-4-8-7(6)9;1-2-6-3-5-9-7(6)8-4-1;;/h1-9H;1-5H,6H2,(H2,13,14,17);1-4H,(H,9,10);1-5H;1-5,10H;1-5H,(H,8,9);;1H2/q;;;;;;+1;/p-1.
What are the key properties of sodium;benzoyl chloride;6-chloro-1H-pyrrolo[2,3-b]pyridine;4-[(6-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(6-chloropyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone;7-hydroxypyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;hydroxide?
sodium;benzoyl chloride;6-chloro-1H-pyrrolo[2,3-b]pyridine;4-[(6-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(6-chloropyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone;7-hydroxypyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;hydroxide has a molecular weight of 1106.86 g/mol, XLogP of 10.40, 4 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzoyl chloride;6-chloro-1H-pyrrolo[2,3-b]pyridine;4-[(6-chloropyrrolo[2,3-b]pyridin-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(6-chloropyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone;7-hydroxypyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine;hydroxide is sourced from PubChem (CID 158821516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).