Tert-butyl 3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;tert-butyl 5H-cyclopenta[c]pyridine-3-carboxylate;tert-butyl 1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylic acid;hydrochloride
C57H72Cl3N7O11 — CID 159987035
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl 3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;tert-butyl 5H-cyclopenta[c]pyridine-3-carboxylate;tert-butyl 1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)c1cc2c(cn1)C=CC2.COCCCn1cc(Cl)c2cnc(C(=O)O)cc21.COCCCn1cc(Cl)c2cnc(C(=O)OC(C)(C)C)cc21.COCCCn1ccc2cnc(C(=O)OC(C)(C)C)cc21.Cl
InChIInChI=1S/C16H21ClN2O3.C16H22N2O3.C13H15NO2.C12H13ClN2O3.ClH/c1-16(2,3)22-15(20)13-8-14-11(9-18-13)12(17)10-19(14)6-5-7-21-4;1-16(2,3)21-15(19)13-10-14-12(11-17-13)6-8-18(14)7-5-9-20-4;1-13(2,3)16-12(15)11-7-9-5-4-6-10(9)8-14-11;1-18-4-2-3-15-7-9(13)8-6-14-10(12(16)17)5-11(8)15;/h8-10H,5-7H2,1-4H3;6,8,10-11H,5,7,9H2,1-4H3;4,6-8H,5H2,1-3H3;5-7H,2-4H2,1H3,(H,16,17);1H
InChIKeyVLGCAJUQUINGHC-UHFFFAOYSA-N
MW1137.60 g/mol
LogP12.16
Rot. Bonds16
About Tert-butyl 3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;tert-butyl 5H-cyclopenta[c]pyridine-3-carboxylate;tert-butyl 1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylic acid;hydrochloride
Tert-butyl 3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;tert-butyl 5H-cyclopenta[c]pyridine-3-carboxylate;tert-butyl 1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylic acid;hydrochloride (PubChem CID 159987035) has the molecular formula C57H72Cl3N7O11 and a molecular weight of 1137.60 g/mol. Its IUPAC name is tert-butyl 3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;tert-butyl 5H-cyclopenta[c]pyridine-3-carboxylate;tert-butyl 1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylic acid;hydrochloride.
Molecular Properties
| Compound Name | Tert-butyl 3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;tert-butyl 5H-cyclopenta[c]pyridine-3-carboxylate;tert-butyl 1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylic acid;hydrochloride |
|---|---|
| PubChem CID | 159987035 |
| Molecular Formula | C57H72Cl3N7O11 |
| Molecular Weight | 1137.60 g/mol |
| Exact Mass | 1135.44 |
| IUPAC Name | tert-butyl 3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;tert-butyl 5H-cyclopenta[c]pyridine-3-carboxylate;tert-butyl 1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylic acid;hydrochloride |
| SMILES | CC(C)(C)OC(=O)c1cc2c(cn1)C=CC2.COCCCn1cc(Cl)c2cnc(C(=O)O)cc21.COCCCn1cc(Cl)c2cnc(C(=O)OC(C)(C)C)cc21.COCCCn1ccc2cnc(C(=O)OC(C)(C)C)cc21.Cl |
| InChI | InChI=1S/C16H21ClN2O3.C16H22N2O3.C13H15NO2.C12H13ClN2O3.ClH/c1-16(2,3)22-15(20)13-8-14-11(9-18-13)12(17)10-19(14)6-5-7-21-4;1-16(2,3)21-15(19)13-10-14-12(11-17-13)6-8-18(14)7-5-9-20-4;1-13(2,3)16-12(15)11-7-9-5-4-6-10(9)8-14-11;1-18-4-2-3-15-7-9(13)8-6-14-10(12(16)17)5-11(8)15;/h8-10H,5-7H2,1-4H3;6,8,10-11H,5,7,9H2,1-4H3;4,6-8H,5H2,1-3H3;5-7H,2-4H2,1H3,(H,16,17);1H |
| InChIKey | VLGCAJUQUINGHC-UHFFFAOYSA-N |
| XLogP | 12.16 |
| TPSA | 210.24 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 78 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1137.60 |
| LogP ≤ 5 | 12.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tert-butyl 3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;tert-butyl 5H-cyclopenta[c]pyridine-3-carboxylate;tert-butyl 1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylic acid;hydrochloride?
The IUPAC name of Tert-butyl 3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;tert-butyl 5H-cyclopenta[c]pyridine-3-carboxylate;tert-butyl 1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylic acid;hydrochloride (CID 159987035) is tert-butyl 3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;tert-butyl 5H-cyclopenta[c]pyridine-3-carboxylate;tert-butyl 1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylic acid;hydrochloride.
What is the SMILES notation for Tert-butyl 3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;tert-butyl 5H-cyclopenta[c]pyridine-3-carboxylate;tert-butyl 1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylic acid;hydrochloride?
The canonical SMILES for Tert-butyl 3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;tert-butyl 5H-cyclopenta[c]pyridine-3-carboxylate;tert-butyl 1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)c1cc2c(cn1)C=CC2.COCCCn1cc(Cl)c2cnc(C(=O)O)cc21.COCCCn1cc(Cl)c2cnc(C(=O)OC(C)(C)C)cc21.COCCCn1ccc2cnc(C(=O)OC(C)(C)C)cc21.Cl.
What is the InChIKey of Tert-butyl 3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;tert-butyl 5H-cyclopenta[c]pyridine-3-carboxylate;tert-butyl 1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylic acid;hydrochloride?
The InChIKey is VLGCAJUQUINGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3.C16H22N2O3.C13H15NO2.C12H13ClN2O3.ClH/c1-16(2,3)22-15(20)13-8-14-11(9-18-13)12(17)10-19(14)6-5-7-21-4;1-16(2,3)21-15(19)13-10-14-12(11-17-13)6-8-18(14)7-5-9-20-4;1-13(2,3)16-12(15)11-7-9-5-4-6-10(9)8-14-11;1-18-4-2-3-15-7-9(13)8-6-14-10(12(16)17)5-11(8)15;/h8-10H,5-7H2,1-4H3;6,8,10-11H,5,7,9H2,1-4H3;4,6-8H,5H2,1-3H3;5-7H,2-4H2,1H3,(H,16,17);1H.
What are the key properties of Tert-butyl 3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;tert-butyl 5H-cyclopenta[c]pyridine-3-carboxylate;tert-butyl 1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylic acid;hydrochloride?
Tert-butyl 3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;tert-butyl 5H-cyclopenta[c]pyridine-3-carboxylate;tert-butyl 1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylic acid;hydrochloride has a molecular weight of 1137.60 g/mol, XLogP of 12.16, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;tert-butyl 5H-cyclopenta[c]pyridine-3-carboxylate;tert-butyl 1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 159987035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159987035 — identifiers, structure, computed properties (public domain)
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