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

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 Nametert-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 CID159987035
Molecular FormulaC57H72Cl3N7O11
Molecular Weight1137.60 g/mol
Exact Mass1135.44
IUPAC Nametert-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
XLogP12.16
TPSA210.24 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.60
LogP ≤ 512.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

Ethyl 3-chloropyrido[1,2-b]isoindole-6-carboxylate
CID 139049054
Tert-butyl 3-chloro-1-(3-methoxypropyl)-1H-pyrrolo[3,2-c]pyridine-6-carboxylate
CID 68310571
Cyclopenta-1,3-diene;ethyl 3-bromo-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methyl-5-oxidopyrrolo[3,2-c]pyridin-5-ium-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;4-pyrrol-1-ylbutan-1-ol
CID 157429010
(6-Chloro-1-ethylpyrrolo[3,2-c]pyridin-2-yl)methanol;methyl 6-chloro-1-ethylpyrrolo[3,2-c]pyridine-2-carboxylate
CID 157680090
Methyl 6-[(6-chloro-5-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate;methyl 6-[[2-(2-fluorophenyl)-6-methylpyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]pyridine-2-carboxylate;methyl 6-[[2-(3-fluorophenyl)-6-methylpyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]pyridine-2-carboxylate
CID 157737619
4-chloro-2-(chloromethyl)-1-methylpyrrolo[3,2-c]pyridine;(4-chloro-1-methylpyrrolo[3,2-c]pyridin-2-yl)methanol;4-[(4-chloro-1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]morpholine;methyl 1-chloro-5H-cyclopenta[c]pyridine-6-carboxylate;methyl 4-chloro-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate
CID 158472513
Methyl 6-[(2-tert-butyl-6-chloropyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate;methyl 6-[(6-chloro-2-cyclohexylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate;methyl 6-[(6-chloro-2-cyclopentylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate;methyl 6-[(6-chloro-2-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate;methyl 6-[[6-chloro-2-(2-methylpropyl)pyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]pyridine-2-carboxylate
CID 160522488
4-chloropyridine-2-carboxylic acid;propan-2-yl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyridine-2-carboxylate;4-(1-propan-2-ylpyrrolo[3,2-b]pyridin-6-yl)pyridine-2-carboxylic acid;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[3,2-b]pyridine
CID 160742464
tert-butyl 2-chloro-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(fluoromethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;tert-butyl 2-(hydroxymethyl)-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate;4-O-tert-butyl 2-O-methyl 6-(1-methylpyrazol-4-yl)pyridine-2,4-dicarboxylate
CID 160916815
Cyclopenta-1,3-diene;ethyl 3-bromo-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 4-chloro-1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methyl-5-oxidopyrrolo[3,2-c]pyridin-5-ium-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;4-pyrrol-1-ylbutan-1-ol
CID 161483083
4-chloro-1-(4-hydroxybutyl)-N-methoxy-N,3-dimethylpyrrolo[3,2-c]pyridine-6-carboxamide;1-[4-chloro-1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridin-6-yl]ethanone;ethyl 4-chloro-1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;1-[1-(4-hydroxybutyl)-3,4-dimethylpyrrolo[3,2-c]pyridin-6-yl]ethanone
CID 161958636
Bis(carbon dioxide);5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;1-(6-chloro-2-pyridinyl)-2-methylprop-2-en-1-ol;[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate;methyl 5-chloroindolizine-2-carboxylate
CID 164964638

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).