3-chlorobenzoic acid;4-chloro-7-hydroxypyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine

C21H15Cl3N4O3 — CID 158732779

IUPAC3-chlorobenzoic acid;4-chloro-7-hydroxypyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine
SMILESClc1ccnc2[nH]ccc12.O=C(O)c1cccc(Cl)c1.On1ccc(Cl)c2ccnc1-2
InChIInChI=1S/C7H5ClN2O.C7H5ClN2.C7H5ClO2/c8-6-2-4-10(11)7-5(6)1-3-9-7;8-6-2-4-10-7-5(6)1-3-9-7;8-6-3-1-2-5(4-6)7(9)10/h1-4,11H;2*1-4H,(H,9,10)
InChIKeyNFWRBEGETNRNJM-UHFFFAOYSA-N
MW477.74 g/mol
LogP6.13
Rot. Bonds1

About 3-chlorobenzoic acid;4-chloro-7-hydroxypyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine

3-chlorobenzoic acid;4-chloro-7-hydroxypyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine (PubChem CID 158732779) has the molecular formula C21H15Cl3N4O3 and a molecular weight of 477.74 g/mol. Its IUPAC name is 3-chlorobenzoic acid;4-chloro-7-hydroxypyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-chlorobenzoic acid;4-chloro-7-hydroxypyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine
PubChem CID158732779
Molecular FormulaC21H15Cl3N4O3
Molecular Weight477.74 g/mol
Exact Mass476.02
IUPAC Name3-chlorobenzoic acid;4-chloro-7-hydroxypyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine
SMILESClc1ccnc2[nH]ccc12.O=C(O)c1cccc(Cl)c1.On1ccc(Cl)c2ccnc1-2
InChIInChI=1S/C7H5ClN2O.C7H5ClN2.C7H5ClO2/c8-6-2-4-10(11)7-5(6)1-3-9-7;8-6-2-4-10-7-5(6)1-3-9-7;8-6-3-1-2-5(4-6)7(9)10/h1-4,11H;2*1-4H,(H,9,10)
InChIKeyNFWRBEGETNRNJM-UHFFFAOYSA-N
XLogP6.13
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.74
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-chlorobenzoic acid;7-hydroxy-3-methylpyrrolo[2,3-b]pyridine
CID 67500366
3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid
CID 58086793
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzoic acid
CID 69192349
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
3-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
CID 57482985
benzoic acid;3-chlorobenzoic acid
CID 162034638
3-chlorobenzoic acid;4-chloro-1-oxido-1H-pyrrolo[2,3-b]pyridin-1-ium
CID 86614211
1-(3-chlorophenyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)propan-2-one
CID 174628400
1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazole-3-carboxylic acid
CID 122558338
2-chloro-5-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;5-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-2-fluorobenzoic acid;bis(5-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-2-methylbenzoic acid)
CID 158163363
4-[1-(trifluoromethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 166375892
2-[4-(3-chlorophenyl)-3-cyanophenyl]pyridine-4-carboxylic acid
CID 125493551

Frequently Asked Questions

What is the IUPAC name of 3-chlorobenzoic acid;4-chloro-7-hydroxypyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-chlorobenzoic acid;4-chloro-7-hydroxypyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine (CID 158732779) is 3-chlorobenzoic acid;4-chloro-7-hydroxypyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-chlorobenzoic acid;4-chloro-7-hydroxypyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-chlorobenzoic acid;4-chloro-7-hydroxypyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine is Clc1ccnc2[nH]ccc12.O=C(O)c1cccc(Cl)c1.On1ccc(Cl)c2ccnc1-2.
What is the InChIKey of 3-chlorobenzoic acid;4-chloro-7-hydroxypyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is NFWRBEGETNRNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O.C7H5ClN2.C7H5ClO2/c8-6-2-4-10(11)7-5(6)1-3-9-7;8-6-2-4-10-7-5(6)1-3-9-7;8-6-3-1-2-5(4-6)7(9)10/h1-4,11H;2*1-4H,(H,9,10).
What are the key properties of 3-chlorobenzoic acid;4-chloro-7-hydroxypyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine?
3-chlorobenzoic acid;4-chloro-7-hydroxypyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 477.74 g/mol, XLogP of 6.13, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobenzoic acid;4-chloro-7-hydroxypyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158732779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).