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)

C107H107ClFN25O10 — CID 158163363

IUPAC2-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)
SMILESCN(C)CCc1nc(-c2ccc(Cl)c(C(=O)O)c2)c(-c2ccnc3[nH]ccc23)[nH]1.CN(C)CCc1nc(-c2ccc(F)c(C(=O)O)c2)c(-c2ccnc3[nH]ccc23)[nH]1.CN(C)CCc1nc(-c2cccc(C(=O)O)c2)c(-c2ccnc3[nH]ccc23)[nH]1.Cc1ccc(-c2nc(CCN(C)C)[nH]c2-c2ccnc3[nH]ccc23)cc1C(=O)O.Cc1ccc(-c2nc(CCN(C)C)[nH]c2-c2ccnc3[nH]ccc23)cc1C(=O)O
InChIInChI=1S/2C22H23N5O2.C21H20ClN5O2.C21H20FN5O2.C21H21N5O2/c2*1-13-4-5-14(12-17(13)22(28)29)19-20(26-18(25-19)8-11-27(2)3)15-6-9-23-21-16(15)7-10-24-21;2*1-27(2)10-7-17-25-18(12-3-4-16(22)15(11-12)21(28)29)19(26-17)13-5-8-23-20-14(13)6-9-24-20;1-26(2)11-8-17-24-18(13-4-3-5-14(12-13)21(27)28)19(25-17)15-6-9-22-20-16(15)7-10-23-20/h2*4-7,9-10,12H,8,11H2,1-3H3,(H,23,24)(H,25,26)(H,28,29);2*3-6,8-9,11H,7,10H2,1-2H3,(H,23,24)(H,25,26)(H,28,29);3-7,9-10,12H,8,11H2,1-2H3,(H,22,23)(H,24,25)(H,27,28)
InChIKeyFWNTYAUDSJRIFX-UHFFFAOYSA-N
MW1957.65 g/mol
LogP18.52
Rot. Bonds30

About 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)

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) (PubChem CID 158163363) has the molecular formula C107H107ClFN25O10 and a molecular weight of 1957.65 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2-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)
PubChem CID158163363
Molecular FormulaC107H107ClFN25O10
Molecular Weight1957.65 g/mol
Exact Mass1955.83
IUPAC Name2-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)
SMILESCN(C)CCc1nc(-c2ccc(Cl)c(C(=O)O)c2)c(-c2ccnc3[nH]ccc23)[nH]1.CN(C)CCc1nc(-c2ccc(F)c(C(=O)O)c2)c(-c2ccnc3[nH]ccc23)[nH]1.CN(C)CCc1nc(-c2cccc(C(=O)O)c2)c(-c2ccnc3[nH]ccc23)[nH]1.Cc1ccc(-c2nc(CCN(C)C)[nH]c2-c2ccnc3[nH]ccc23)cc1C(=O)O.Cc1ccc(-c2nc(CCN(C)C)[nH]c2-c2ccnc3[nH]ccc23)cc1C(=O)O
InChIInChI=1S/2C22H23N5O2.C21H20ClN5O2.C21H20FN5O2.C21H21N5O2/c2*1-13-4-5-14(12-17(13)22(28)29)19-20(26-18(25-19)8-11-27(2)3)15-6-9-23-21-16(15)7-10-24-21;2*1-27(2)10-7-17-25-18(12-3-4-16(22)15(11-12)21(28)29)19(26-17)13-5-8-23-20-14(13)6-9-24-20;1-26(2)11-8-17-24-18(13-4-3-5-14(12-13)21(27)28)19(25-17)15-6-9-22-20-16(15)7-10-23-20/h2*4-7,9-10,12H,8,11H2,1-3H3,(H,23,24)(H,25,26)(H,28,29);2*3-6,8-9,11H,7,10H2,1-2H3,(H,23,24)(H,25,26)(H,28,29);3-7,9-10,12H,8,11H2,1-2H3,(H,22,23)(H,24,25)(H,27,28)
InChIKeyFWNTYAUDSJRIFX-UHFFFAOYSA-N
XLogP18.52
TPSA489.50 Ų
H-Bond Donors15
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001957.65
LogP ≤ 518.52
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1020

Analyze 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) with MolForge

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Related Compounds

3-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-5-methylbenzoic acid
CID 53307941
N-[3-(dimethylamino)propyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
CID 57483005
3-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
CID 57482985
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzoic acid
CID 69192349
molecular hydrogen;3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(3,3,3-trifluoropropyl)benzamide
CID 160642288
3-chlorobenzoic acid;4-chloro-7-hydroxypyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine
CID 158732779
2-(4-fluoro-2-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
CID 165392032
2-fluoro-5-pyridin-2-ylbenzoic acid
CID 63679251
5-(2,4-dichlorophenyl)-2-methylbenzoic acid
CID 65307021
5-(2,5-dichlorophenyl)-2-fluorobenzoic acid
CID 53211132
N-(2,3-dihydroxypropyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
CID 57483025
3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid
CID 139724557

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CN(C)CCc1nc(-c2ccc(Cl)c(C(=O)O)c2)c(-c2ccnc3[nH]ccc23)[nH]1.CN(C)CCc1nc(-c2ccc(F)c(C(=O)O)c2)c(-c2ccnc3[nH]ccc23)[nH]1.CN(C)CCc1nc(-c2cccc(C(=O)O)c2)c(-c2ccnc3[nH]ccc23)[nH]1.Cc1ccc(-c2nc(CCN(C)C)[nH]c2-c2ccnc3[nH]ccc23)cc1C(=O)O.Cc1ccc(-c2nc(CCN(C)C)[nH]c2-c2ccnc3[nH]ccc23)cc1C(=O)O.
What is the InChIKey of 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)?
The InChIKey is FWNTYAUDSJRIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H23N5O2.C21H20ClN5O2.C21H20FN5O2.C21H21N5O2/c2*1-13-4-5-14(12-17(13)22(28)29)19-20(26-18(25-19)8-11-27(2)3)15-6-9-23-21-16(15)7-10-24-21;2*1-27(2)10-7-17-25-18(12-3-4-16(22)15(11-12)21(28)29)19(26-17)13-5-8-23-20-14(13)6-9-24-20;1-26(2)11-8-17-24-18(13-4-3-5-14(12-13)21(27)28)19(25-17)15-6-9-22-20-16(15)7-10-23-20/h2*4-7,9-10,12H,8,11H2,1-3H3,(H,23,24)(H,25,26)(H,28,29);2*3-6,8-9,11H,7,10H2,1-2H3,(H,23,24)(H,25,26)(H,28,29);3-7,9-10,12H,8,11H2,1-2H3,(H,22,23)(H,24,25)(H,27,28).
What are the key properties of 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)?
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) has a molecular weight of 1957.65 g/mol, XLogP of 18.52, 30 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 158163363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).