ethyl 4-[4-[(3-chlorophenyl)methylamino]-1,7-dihydropyrrolo[2,3-c]pyridin-6-yl]benzoate

C23H22ClN3O2 — CID 69158219

IUPACethyl 4-[4-[(3-chlorophenyl)methylamino]-1,7-dihydropyrrolo[2,3-c]pyridin-6-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C=C(NCc3cccc(Cl)c3)c3cc[nH]c3C2)cc1
InChIInChI=1S/C23H22ClN3O2/c1-2-29-23(28)17-6-8-19(9-7-17)27-14-21-20(10-11-25-21)22(15-27)26-13-16-4-3-5-18(24)12-16/h3-12,15,25-26H,2,13-14H2,1H3
InChIKeyHSJHYBFMYXTAOL-UHFFFAOYSA-N
MW407.90 g/mol
LogP4.95
Rot. Bonds6

About ethyl 4-[4-[(3-chlorophenyl)methylamino]-1,7-dihydropyrrolo[2,3-c]pyridin-6-yl]benzoate

ethyl 4-[4-[(3-chlorophenyl)methylamino]-1,7-dihydropyrrolo[2,3-c]pyridin-6-yl]benzoate (PubChem CID 69158219) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is ethyl 4-[4-[(3-chlorophenyl)methylamino]-1,7-dihydropyrrolo[2,3-c]pyridin-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(3-chlorophenyl)methylamino]-1,7-dihydropyrrolo[2,3-c]pyridin-6-yl]benzoate
PubChem CID69158219
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Nameethyl 4-[4-[(3-chlorophenyl)methylamino]-1,7-dihydropyrrolo[2,3-c]pyridin-6-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C=C(NCc3cccc(Cl)c3)c3cc[nH]c3C2)cc1
InChIInChI=1S/C23H22ClN3O2/c1-2-29-23(28)17-6-8-19(9-7-17)27-14-21-20(10-11-25-21)22(15-27)26-13-16-4-3-5-18(24)12-16/h3-12,15,25-26H,2,13-14H2,1H3
InChIKeyHSJHYBFMYXTAOL-UHFFFAOYSA-N
XLogP4.95
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-[(3-chlorophenyl)methylamino]-1,7-dihydropyrrolo[2,3-c]pyridin-6-yl]benzoate with MolForge

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Related Compounds

6-[4-(chloromethyl)phenyl]-N-[(3-chlorophenyl)methyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine
CID 69158521
ethyl 3-amino-4-[(3-chlorophenyl)methylamino]benzoate
CID 62532277
6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1,7-dihydropyrrolo[2,3-c]pyridin-4-amine
CID 69177973
(3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275062
ethyl 5-amino-2-[(3-chlorophenyl)methylamino]benzoate
CID 62532105
ethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate
CID 2319874
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 7665195
ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
CID 154305485
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] benzoate
CID 7514858
ethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate
CID 19630476
ethyl 4-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108952593
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 50929498

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3-chlorophenyl)methylamino]-1,7-dihydropyrrolo[2,3-c]pyridin-6-yl]benzoate?
The IUPAC name of ethyl 4-[4-[(3-chlorophenyl)methylamino]-1,7-dihydropyrrolo[2,3-c]pyridin-6-yl]benzoate (CID 69158219) is ethyl 4-[4-[(3-chlorophenyl)methylamino]-1,7-dihydropyrrolo[2,3-c]pyridin-6-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[(3-chlorophenyl)methylamino]-1,7-dihydropyrrolo[2,3-c]pyridin-6-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[(3-chlorophenyl)methylamino]-1,7-dihydropyrrolo[2,3-c]pyridin-6-yl]benzoate is CCOC(=O)c1ccc(N2C=C(NCc3cccc(Cl)c3)c3cc[nH]c3C2)cc1.
What is the InChIKey of ethyl 4-[4-[(3-chlorophenyl)methylamino]-1,7-dihydropyrrolo[2,3-c]pyridin-6-yl]benzoate?
The InChIKey is HSJHYBFMYXTAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c1-2-29-23(28)17-6-8-19(9-7-17)27-14-21-20(10-11-25-21)22(15-27)26-13-16-4-3-5-18(24)12-16/h3-12,15,25-26H,2,13-14H2,1H3.
What are the key properties of ethyl 4-[4-[(3-chlorophenyl)methylamino]-1,7-dihydropyrrolo[2,3-c]pyridin-6-yl]benzoate?
ethyl 4-[4-[(3-chlorophenyl)methylamino]-1,7-dihydropyrrolo[2,3-c]pyridin-6-yl]benzoate has a molecular weight of 407.90 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3-chlorophenyl)methylamino]-1,7-dihydropyrrolo[2,3-c]pyridin-6-yl]benzoate is sourced from PubChem (CID 69158219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).