4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoic acid;1-[4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]phenyl]ethanone;methane;methyl 4-[2-(2-amino-4,5-dichloroanilino)ethyl]benzoate;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

C72H60Cl6N12O6 — CID 159963816

IUPAC4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoic acid;1-[4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]phenyl]ethanone;methane;methyl 4-[2-(2-amino-4,5-dichloroanilino)ethyl]benzoate;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESC.CC(=O)c1ccc(CCn2c(-c3c[nH]c4ncccc34)nc3cc(Cl)c(Cl)cc32)cc1.COC(=O)c1ccc(CCNc2cc(Cl)c(Cl)cc2N)cc1.O=C(O)c1ccc(CCn2c(-c3c[nH]c4ncccc34)nc3cc(Cl)c(Cl)cc32)cc1.O=Cc1c[nH]c2ncccc12
InChIInChI=1S/C24H18Cl2N4O.C23H16Cl2N4O2.C16H16Cl2N2O2.C8H6N2O.CH4/c1-14(31)16-6-4-15(5-7-16)8-10-30-22-12-20(26)19(25)11-21(22)29-24(30)18-13-28-23-17(18)3-2-9-27-23;24-17-10-19-20(11-18(17)25)29(9-7-13-3-5-14(6-4-13)23(30)31)22(28-19)16-12-27-21-15(16)2-1-8-26-21;1-22-16(21)11-4-2-10(3-5-11)6-7-20-15-9-13(18)12(17)8-14(15)19;11-5-6-4-10-8-7(6)2-1-3-9-8;/h2-7,9,11-13H,8,10H2,1H3,(H,27,28);1-6,8,10-12H,7,9H2,(H,26,27)(H,30,31);2-5,8-9,20H,6-7,19H2,1H3;1-5H,(H,9,10);1H4
InChIKeyODRBEJPSBDTGDZ-UHFFFAOYSA-N
MW1402.07 g/mol
LogP18.19
Rot. Bonds16

About 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoic acid;1-[4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]phenyl]ethanone;methane;methyl 4-[2-(2-amino-4,5-dichloroanilino)ethyl]benzoate;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoic acid;1-[4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]phenyl]ethanone;methane;methyl 4-[2-(2-amino-4,5-dichloroanilino)ethyl]benzoate;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde (PubChem CID 159963816) has the molecular formula C72H60Cl6N12O6 and a molecular weight of 1402.07 g/mol. Its IUPAC name is 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoic acid;1-[4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]phenyl]ethanone;methane;methyl 4-[2-(2-amino-4,5-dichloroanilino)ethyl]benzoate;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoic acid;1-[4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]phenyl]ethanone;methane;methyl 4-[2-(2-amino-4,5-dichloroanilino)ethyl]benzoate;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
PubChem CID159963816
Molecular FormulaC72H60Cl6N12O6
Molecular Weight1402.07 g/mol
Exact Mass1398.29
IUPAC Name4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoic acid;1-[4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]phenyl]ethanone;methane;methyl 4-[2-(2-amino-4,5-dichloroanilino)ethyl]benzoate;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESC.CC(=O)c1ccc(CCn2c(-c3c[nH]c4ncccc34)nc3cc(Cl)c(Cl)cc32)cc1.COC(=O)c1ccc(CCNc2cc(Cl)c(Cl)cc2N)cc1.O=C(O)c1ccc(CCn2c(-c3c[nH]c4ncccc34)nc3cc(Cl)c(Cl)cc32)cc1.O=Cc1c[nH]c2ncccc12
InChIInChI=1S/C24H18Cl2N4O.C23H16Cl2N4O2.C16H16Cl2N2O2.C8H6N2O.CH4/c1-14(31)16-6-4-15(5-7-16)8-10-30-22-12-20(26)19(25)11-21(22)29-24(30)18-13-28-23-17(18)3-2-9-27-23;24-17-10-19-20(11-18(17)25)29(9-7-13-3-5-14(6-4-13)23(30)31)22(28-19)16-12-27-21-15(16)2-1-8-26-21;1-22-16(21)11-4-2-10(3-5-11)6-7-20-15-9-13(18)12(17)8-14(15)19;11-5-6-4-10-8-7(6)2-1-3-9-8;/h2-7,9,11-13H,8,10H2,1H3,(H,27,28);1-6,8,10-12H,7,9H2,(H,26,27)(H,30,31);2-5,8-9,20H,6-7,19H2,1H3;1-5H,(H,9,10);1H4
InChIKeyODRBEJPSBDTGDZ-UHFFFAOYSA-N
XLogP18.19
TPSA257.47 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001402.07
LogP ≤ 518.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoic acid;1-[4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]phenyl]ethanone;methane;methyl 4-[2-(2-amino-4,5-dichloroanilino)ethyl]benzoate;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde with MolForge

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Related Compounds

4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid
CID 135358475
methyl 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoate
CID 135358466
4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoic acid
CID 137314598
methyl 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoate
CID 137314636
4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoic acid;ethane
CID 142453969
tert-butyl 4-(bromomethyl)benzoate;tert-butyl 4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoate;5,6-dichloro-2-pyridin-4-yl-1H-benzimidazole;4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 157401216
4-(2-aminoethyl)benzoic acid;1,2-dichloro-4-fluoro-5-nitrobenzene;1-[4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]phenyl]ethanone;methane;methyl 4-[2-(2-amino-4,5-dichloroanilino)ethyl]benzoate;methyl 4-(2-aminoethyl)benzoate;methyl 4-[2-(4,5-dichloro-2-nitroanilino)ethyl]benzoate;1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde;dihydrochloride
CID 158057210

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoic acid;1-[4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]phenyl]ethanone;methane;methyl 4-[2-(2-amino-4,5-dichloroanilino)ethyl]benzoate;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The IUPAC name of 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoic acid;1-[4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]phenyl]ethanone;methane;methyl 4-[2-(2-amino-4,5-dichloroanilino)ethyl]benzoate;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde (CID 159963816) is 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoic acid;1-[4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]phenyl]ethanone;methane;methyl 4-[2-(2-amino-4,5-dichloroanilino)ethyl]benzoate;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde.
What is the SMILES notation for 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoic acid;1-[4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]phenyl]ethanone;methane;methyl 4-[2-(2-amino-4,5-dichloroanilino)ethyl]benzoate;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The canonical SMILES for 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoic acid;1-[4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]phenyl]ethanone;methane;methyl 4-[2-(2-amino-4,5-dichloroanilino)ethyl]benzoate;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde is C.CC(=O)c1ccc(CCn2c(-c3c[nH]c4ncccc34)nc3cc(Cl)c(Cl)cc32)cc1.COC(=O)c1ccc(CCNc2cc(Cl)c(Cl)cc2N)cc1.O=C(O)c1ccc(CCn2c(-c3c[nH]c4ncccc34)nc3cc(Cl)c(Cl)cc32)cc1.O=Cc1c[nH]c2ncccc12.
What is the InChIKey of 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoic acid;1-[4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]phenyl]ethanone;methane;methyl 4-[2-(2-amino-4,5-dichloroanilino)ethyl]benzoate;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The InChIKey is ODRBEJPSBDTGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O.C23H16Cl2N4O2.C16H16Cl2N2O2.C8H6N2O.CH4/c1-14(31)16-6-4-15(5-7-16)8-10-30-22-12-20(26)19(25)11-21(22)29-24(30)18-13-28-23-17(18)3-2-9-27-23;24-17-10-19-20(11-18(17)25)29(9-7-13-3-5-14(6-4-13)23(30)31)22(28-19)16-12-27-21-15(16)2-1-8-26-21;1-22-16(21)11-4-2-10(3-5-11)6-7-20-15-9-13(18)12(17)8-14(15)19;11-5-6-4-10-8-7(6)2-1-3-9-8;/h2-7,9,11-13H,8,10H2,1H3,(H,27,28);1-6,8,10-12H,7,9H2,(H,26,27)(H,30,31);2-5,8-9,20H,6-7,19H2,1H3;1-5H,(H,9,10);1H4.
What are the key properties of 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoic acid;1-[4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]phenyl]ethanone;methane;methyl 4-[2-(2-amino-4,5-dichloroanilino)ethyl]benzoate;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?
4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoic acid;1-[4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]phenyl]ethanone;methane;methyl 4-[2-(2-amino-4,5-dichloroanilino)ethyl]benzoate;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde has a molecular weight of 1402.07 g/mol, XLogP of 18.19, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzoic acid;1-[4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazol-1-yl]ethyl]phenyl]ethanone;methane;methyl 4-[2-(2-amino-4,5-dichloroanilino)ethyl]benzoate;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 159963816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).