ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate

C17H17ClN2O2 — CID 122424149

IUPACethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate
SMILESCCOC(=O)C1CCc2cc(-c3cc(Cl)ccc3N)cnc21
InChIInChI=1S/C17H17ClN2O2/c1-2-22-17(21)13-5-3-10-7-11(9-20-16(10)13)14-8-12(18)4-6-15(14)19/h4,6-9,13H,2-3,5,19H2,1H3
InChIKeyDEJGMQNOYYEFMO-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.58
Rot. Bonds3

About ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate

ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate (PubChem CID 122424149) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate
PubChem CID122424149
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Nameethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate
SMILESCCOC(=O)C1CCc2cc(-c3cc(Cl)ccc3N)cnc21
InChIInChI=1S/C17H17ClN2O2/c1-2-22-17(21)13-5-3-10-7-11(9-20-16(10)13)14-8-12(18)4-6-15(14)19/h4,6-9,13H,2-3,5,19H2,1H3
InChIKeyDEJGMQNOYYEFMO-UHFFFAOYSA-N
XLogP3.58
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aS,4S,5R,6S,7aR)-4-[(E)-2-[5-(3-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 59110442
6-Chloro-9-(2-(6-methyl-3-pyridyl)ethyl)-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid
CID 42757
US11401286, Example 89
CID 90338521
ethyl 4-(5-chloro-2-pyridin-2-yl-1H-indol-3-yl)butanoate
CID 4912414
(4S)-4-tert-butyl-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxolan-2-one
CID 58626767
Methyl 3-amino-2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoate
CID 67758431
2-[5-[3-Chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid
CID 118694108
Methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-phenylpropanoate
CID 118694127
2-[5-[3-Chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoic acid
CID 118695609
Methyl 2-[5-[3-chloro-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-pyridinyl]-3-cyclopropylpropanoate
CID 118695617
ethyl 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate
CID 122623820
ethyl (Z)-5-amino-2-(5-chloro-3-fluoro-2-pyridinyl)-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate
CID 171842723

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate?
The IUPAC name of ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate (CID 122424149) is ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate?
The canonical SMILES for ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate is CCOC(=O)C1CCc2cc(-c3cc(Cl)ccc3N)cnc21.
What is the InChIKey of ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate?
The InChIKey is DEJGMQNOYYEFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-2-22-17(21)13-5-3-10-7-11(9-20-16(10)13)14-8-12(18)4-6-15(14)19/h4,6-9,13H,2-3,5,19H2,1H3.
What are the key properties of ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate?
ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate has a molecular weight of 316.79 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-5-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate is sourced from PubChem (CID 122424149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).