2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]benzoic acid;4-chloro-3-[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]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-4-methylbenzoic acid

C107H106Cl2FN25O10 — CID 159298963

IUPAC2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]benzoic acid;4-chloro-3-[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]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-4-methylbenzoic acid
SMILESCN(C)CCc1nc(-c2cc(C(=O)O)ccc2Cl)c(-c2ccnc3[nH]ccc23)[nH]1.CN(C)CCc1nc(-c2cc(C(=O)O)ccc2F)c(-c2ccnc3[nH]ccc23)[nH]1.CN(C)CCc1nc(-c2ccnc3[nH]ccc23)c(-c2cccc(C(=O)O)c2Cl)[nH]1.Cc1c(C(=O)O)cccc1-c1[nH]c(CCN(C)C)nc1-c1ccnc2[nH]ccc12.Cc1ccc(C(=O)O)cc1-c1nc(CCN(C)C)[nH]c1-c1ccnc2[nH]ccc12
InChIInChI=1S/2C22H23N5O2.2C21H20ClN5O2.C21H20FN5O2/c1-13-4-5-14(22(28)29)12-17(13)20-19(25-18(26-20)8-11-27(2)3)15-6-9-23-21-16(15)7-10-24-21;1-13-14(5-4-6-15(13)22(28)29)19-20(26-18(25-19)9-12-27(2)3)16-7-10-23-21-17(16)8-11-24-21;1-27(2)10-7-17-25-18(13-5-8-23-20-14(13)6-9-24-20)19(26-17)15-11-12(21(28)29)3-4-16(15)22;1-27(2)11-8-16-25-18(12-6-9-23-20-13(12)7-10-24-20)19(26-16)14-4-3-5-15(17(14)22)21(28)29;1-27(2)10-7-17-25-18(13-5-8-23-20-14(13)6-9-24-20)19(26-17)15-11-12(21(28)29)3-4-16(15)22/h4-7,9-10,12H,8,11H2,1-3H3,(H,23,24)(H,25,26)(H,28,29);4-8,10-11H,9,12H2,1-3H3,(H,23,24)(H,25,26)(H,28,29);3-6,8-9,11H,7,10H2,1-2H3,(H,23,24)(H,25,26)(H,28,29);3-7,9-10H,8,11H2,1-2H3,(H,23,24)(H,25,26)(H,28,29);3-6,8-9,11H,7,10H2,1-2H3,(H,23,24)(H,25,26)(H,28,29)
InChIKeyLBBWKTVGAQCYOY-UHFFFAOYSA-N
MW1992.09 g/mol
LogP19.17
Rot. Bonds30

About 2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]benzoic acid;4-chloro-3-[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]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-4-methylbenzoic acid

2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]benzoic acid;4-chloro-3-[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]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-4-methylbenzoic acid (PubChem CID 159298963) has the molecular formula C107H106Cl2FN25O10 and a molecular weight of 1992.09 g/mol. Its IUPAC name is 2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]benzoic acid;4-chloro-3-[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]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]benzoic acid;4-chloro-3-[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]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-4-methylbenzoic acid
PubChem CID159298963
Molecular FormulaC107H106Cl2FN25O10
Molecular Weight1992.09 g/mol
Exact Mass1989.79
IUPAC Name2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]benzoic acid;4-chloro-3-[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]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-4-methylbenzoic acid
SMILESCN(C)CCc1nc(-c2cc(C(=O)O)ccc2Cl)c(-c2ccnc3[nH]ccc23)[nH]1.CN(C)CCc1nc(-c2cc(C(=O)O)ccc2F)c(-c2ccnc3[nH]ccc23)[nH]1.CN(C)CCc1nc(-c2ccnc3[nH]ccc23)c(-c2cccc(C(=O)O)c2Cl)[nH]1.Cc1c(C(=O)O)cccc1-c1[nH]c(CCN(C)C)nc1-c1ccnc2[nH]ccc12.Cc1ccc(C(=O)O)cc1-c1nc(CCN(C)C)[nH]c1-c1ccnc2[nH]ccc12
InChIInChI=1S/2C22H23N5O2.2C21H20ClN5O2.C21H20FN5O2/c1-13-4-5-14(22(28)29)12-17(13)20-19(25-18(26-20)8-11-27(2)3)15-6-9-23-21-16(15)7-10-24-21;1-13-14(5-4-6-15(13)22(28)29)19-20(26-18(25-19)9-12-27(2)3)16-7-10-23-21-17(16)8-11-24-21;1-27(2)10-7-17-25-18(13-5-8-23-20-14(13)6-9-24-20)19(26-17)15-11-12(21(28)29)3-4-16(15)22;1-27(2)11-8-16-25-18(12-6-9-23-20-13(12)7-10-24-20)19(26-16)14-4-3-5-15(17(14)22)21(28)29;1-27(2)10-7-17-25-18(13-5-8-23-20-14(13)6-9-24-20)19(26-17)15-11-12(21(28)29)3-4-16(15)22/h4-7,9-10,12H,8,11H2,1-3H3,(H,23,24)(H,25,26)(H,28,29);4-8,10-11H,9,12H2,1-3H3,(H,23,24)(H,25,26)(H,28,29);3-6,8-9,11H,7,10H2,1-2H3,(H,23,24)(H,25,26)(H,28,29);3-7,9-10H,8,11H2,1-2H3,(H,23,24)(H,25,26)(H,28,29);3-6,8-9,11H,7,10H2,1-2H3,(H,23,24)(H,25,26)(H,28,29)
InChIKeyLBBWKTVGAQCYOY-UHFFFAOYSA-N
XLogP19.17
TPSA489.50 Ų
H-Bond Donors15
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001992.09
LogP ≤ 519.17
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1020

Analyze 2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]benzoic acid;4-chloro-3-[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]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-4-methylbenzoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]benzoic acid;4-chloro-3-[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]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-4-methylbenzoic acid?
The IUPAC name of 2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]benzoic acid;4-chloro-3-[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]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-4-methylbenzoic acid (CID 159298963) is 2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]benzoic acid;4-chloro-3-[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]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-4-methylbenzoic acid.
What is the SMILES notation for 2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]benzoic acid;4-chloro-3-[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]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-4-methylbenzoic acid?
The canonical SMILES for 2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]benzoic acid;4-chloro-3-[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]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-4-methylbenzoic acid is CN(C)CCc1nc(-c2cc(C(=O)O)ccc2Cl)c(-c2ccnc3[nH]ccc23)[nH]1.CN(C)CCc1nc(-c2cc(C(=O)O)ccc2F)c(-c2ccnc3[nH]ccc23)[nH]1.CN(C)CCc1nc(-c2ccnc3[nH]ccc23)c(-c2cccc(C(=O)O)c2Cl)[nH]1.Cc1c(C(=O)O)cccc1-c1[nH]c(CCN(C)C)nc1-c1ccnc2[nH]ccc12.Cc1ccc(C(=O)O)cc1-c1nc(CCN(C)C)[nH]c1-c1ccnc2[nH]ccc12.
What is the InChIKey of 2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]benzoic acid;4-chloro-3-[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]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-4-methylbenzoic acid?
The InChIKey is LBBWKTVGAQCYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H23N5O2.2C21H20ClN5O2.C21H20FN5O2/c1-13-4-5-14(22(28)29)12-17(13)20-19(25-18(26-20)8-11-27(2)3)15-6-9-23-21-16(15)7-10-24-21;1-13-14(5-4-6-15(13)22(28)29)19-20(26-18(25-19)9-12-27(2)3)16-7-10-23-21-17(16)8-11-24-21;1-27(2)10-7-17-25-18(13-5-8-23-20-14(13)6-9-24-20)19(26-17)15-11-12(21(28)29)3-4-16(15)22;1-27(2)11-8-16-25-18(12-6-9-23-20-13(12)7-10-24-20)19(26-16)14-4-3-5-15(17(14)22)21(28)29;1-27(2)10-7-17-25-18(13-5-8-23-20-14(13)6-9-24-20)19(26-17)15-11-12(21(28)29)3-4-16(15)22/h4-7,9-10,12H,8,11H2,1-3H3,(H,23,24)(H,25,26)(H,28,29);4-8,10-11H,9,12H2,1-3H3,(H,23,24)(H,25,26)(H,28,29);3-6,8-9,11H,7,10H2,1-2H3,(H,23,24)(H,25,26)(H,28,29);3-7,9-10H,8,11H2,1-2H3,(H,23,24)(H,25,26)(H,28,29);3-6,8-9,11H,7,10H2,1-2H3,(H,23,24)(H,25,26)(H,28,29).
What are the key properties of 2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]benzoic acid;4-chloro-3-[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]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-4-methylbenzoic acid?
2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]benzoic acid;4-chloro-3-[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]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-4-methylbenzoic acid has a molecular weight of 1992.09 g/mol, XLogP of 19.17, 30 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]benzoic acid;4-chloro-3-[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]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]-4-methylbenzoic acid is sourced from PubChem (CID 159298963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).