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

C90H86Cl10FN13O14 — CID 158057210

IUPAC4-(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
SMILESC.CC(=O)c1ccc(CCn2c(-c3ccnc4[nH]ccc34)nc3cc(Cl)c(Cl)cc32)cc1.COC(=O)c1ccc(CCN)cc1.COC(=O)c1ccc(CCNc2cc(Cl)c(Cl)cc2N)cc1.COC(=O)c1ccc(CCNc2cc(Cl)c(Cl)cc2[N+](=O)[O-])cc1.Cl.Cl.NCCc1ccc(C(=O)O)cc1.O=Cc1ccnc2[nH]ccc12.O=[N+]([O-])c1cc(Cl)c(Cl)cc1F
InChIInChI=1S/C24H18Cl2N4O.C16H14Cl2N2O4.C16H16Cl2N2O2.C10H13NO2.C9H11NO2.C8H6N2O.C6H2Cl2FNO2.CH4.2ClH/c1-14(31)16-4-2-15(3-5-16)8-11-30-22-13-20(26)19(25)12-21(22)29-24(30)18-7-10-28-23-17(18)6-9-27-23;1-24-16(21)11-4-2-10(3-5-11)6-7-19-14-8-12(17)13(18)9-15(14)20(22)23;1-22-16(21)11-4-2-10(3-5-11)6-7-20-15-9-13(18)12(17)8-14(15)19;1-13-10(12)9-4-2-8(3-5-9)6-7-11;10-6-5-7-1-3-8(4-2-7)9(11)12;11-5-6-1-3-9-8-7(6)2-4-10-8;7-3-1-5(9)6(10(11)12)2-4(3)8;;;/h2-7,9-10,12-13H,8,11H2,1H3,(H,27,28);2-5,8-9,19H,6-7H2,1H3;2-5,8-9,20H,6-7,19H2,1H3;2-5H,6-7,11H2,1H3;1-4H,5-6,10H2,(H,11,12);1-5H,(H,9,10);1-2H;1H4;2*1H
InChIKeyPZHPXDHBNHWFLE-UHFFFAOYSA-N
MW1947.28 g/mol
LogP22.45
Rot. Bonds24

About 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

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 (PubChem CID 158057210) has the molecular formula C90H86Cl10FN13O14 and a molecular weight of 1947.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID158057210
Molecular FormulaC90H86Cl10FN13O14
Molecular Weight1947.28 g/mol
Exact Mass1941.33
IUPAC Name4-(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
SMILESC.CC(=O)c1ccc(CCn2c(-c3ccnc4[nH]ccc34)nc3cc(Cl)c(Cl)cc32)cc1.COC(=O)c1ccc(CCN)cc1.COC(=O)c1ccc(CCNc2cc(Cl)c(Cl)cc2N)cc1.COC(=O)c1ccc(CCNc2cc(Cl)c(Cl)cc2[N+](=O)[O-])cc1.Cl.Cl.NCCc1ccc(C(=O)O)cc1.O=Cc1ccnc2[nH]ccc12.O=[N+]([O-])c1cc(Cl)c(Cl)cc1F
InChIInChI=1S/C24H18Cl2N4O.C16H14Cl2N2O4.C16H16Cl2N2O2.C10H13NO2.C9H11NO2.C8H6N2O.C6H2Cl2FNO2.CH4.2ClH/c1-14(31)16-4-2-15(3-5-16)8-11-30-22-13-20(26)19(25)12-21(22)29-24(30)18-7-10-28-23-17(18)6-9-27-23;1-24-16(21)11-4-2-10(3-5-11)6-7-19-14-8-12(17)13(18)9-15(14)20(22)23;1-22-16(21)11-4-2-10(3-5-11)6-7-20-15-9-13(18)12(17)8-14(15)19;1-13-10(12)9-4-2-8(3-5-9)6-7-11;10-6-5-7-1-3-8(4-2-7)9(11)12;11-5-6-1-3-9-8-7(6)2-4-10-8;7-3-1-5(9)6(10(11)12)2-4(3)8;;;/h2-7,9-10,12-13H,8,11H2,1H3,(H,27,28);2-5,8-9,19H,6-7H2,1H3;2-5,8-9,20H,6-7,19H2,1H3;2-5H,6-7,11H2,1H3;1-4H,5-6,10H2,(H,11,12);1-5H,(H,9,10);1-2H;1H4;2*1H
InChIKeyPZHPXDHBNHWFLE-UHFFFAOYSA-N
XLogP22.45
TPSA413.92 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001947.28
LogP ≤ 522.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

methyl 4-[2-[5,6-dichloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]ethyl]benzoate
CID 135358466
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-[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
(3-amino-2,6-difluorophenyl)-(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl 2,6-difluoro-3-nitrobenzoate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;2,4-difluoro-1-nitrobenzene;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride
CID 160941850

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(=O)c1ccc(CCn2c(-c3ccnc4[nH]ccc34)nc3cc(Cl)c(Cl)cc32)cc1.COC(=O)c1ccc(CCN)cc1.COC(=O)c1ccc(CCNc2cc(Cl)c(Cl)cc2N)cc1.COC(=O)c1ccc(CCNc2cc(Cl)c(Cl)cc2[N+](=O)[O-])cc1.Cl.Cl.NCCc1ccc(C(=O)O)cc1.O=Cc1ccnc2[nH]ccc12.O=[N+]([O-])c1cc(Cl)c(Cl)cc1F.
What is the InChIKey of 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?
The InChIKey is PZHPXDHBNHWFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O.C16H14Cl2N2O4.C16H16Cl2N2O2.C10H13NO2.C9H11NO2.C8H6N2O.C6H2Cl2FNO2.CH4.2ClH/c1-14(31)16-4-2-15(3-5-16)8-11-30-22-13-20(26)19(25)12-21(22)29-24(30)18-7-10-28-23-17(18)6-9-27-23;1-24-16(21)11-4-2-10(3-5-11)6-7-19-14-8-12(17)13(18)9-15(14)20(22)23;1-22-16(21)11-4-2-10(3-5-11)6-7-20-15-9-13(18)12(17)8-14(15)19;1-13-10(12)9-4-2-8(3-5-9)6-7-11;10-6-5-7-1-3-8(4-2-7)9(11)12;11-5-6-1-3-9-8-7(6)2-4-10-8;7-3-1-5(9)6(10(11)12)2-4(3)8;;;/h2-7,9-10,12-13H,8,11H2,1H3,(H,27,28);2-5,8-9,19H,6-7H2,1H3;2-5,8-9,20H,6-7,19H2,1H3;2-5H,6-7,11H2,1H3;1-4H,5-6,10H2,(H,11,12);1-5H,(H,9,10);1-2H;1H4;2*1H.
What are the key properties of 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?
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 has a molecular weight of 1947.28 g/mol, XLogP of 22.45, 24 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158057210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).