ethyl 3-[(4-chloro-1H-pyrrole-2-carbonyl)-(pyridin-3-ylmethyl)amino]propanoate

C16H18ClN3O3 — CID 51097039

IUPACethyl 3-[(4-chloro-1H-pyrrole-2-carbonyl)-(pyridin-3-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1cccnc1)C(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C16H18ClN3O3/c1-2-23-15(21)5-7-20(11-12-4-3-6-18-9-12)16(22)14-8-13(17)10-19-14/h3-4,6,8-10,19H,2,5,7,11H2,1H3
InChIKeyVDNNSDJZRNEKJX-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.66
Rot. Bonds7

About ethyl 3-[(4-chloro-1H-pyrrole-2-carbonyl)-(pyridin-3-ylmethyl)amino]propanoate

ethyl 3-[(4-chloro-1H-pyrrole-2-carbonyl)-(pyridin-3-ylmethyl)amino]propanoate (PubChem CID 51097039) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is ethyl 3-[(4-chloro-1H-pyrrole-2-carbonyl)-(pyridin-3-ylmethyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-chloro-1H-pyrrole-2-carbonyl)-(pyridin-3-ylmethyl)amino]propanoate
PubChem CID51097039
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Nameethyl 3-[(4-chloro-1H-pyrrole-2-carbonyl)-(pyridin-3-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1cccnc1)C(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C16H18ClN3O3/c1-2-23-15(21)5-7-20(11-12-4-3-6-18-9-12)16(22)14-8-13(17)10-19-14/h3-4,6,8-10,19H,2,5,7,11H2,1H3
InChIKeyVDNNSDJZRNEKJX-UHFFFAOYSA-N
XLogP2.66
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chloro-1H-pyrrole-2-carbonyl)-(pyridin-3-ylmethyl)amino]propanoate?
The IUPAC name of ethyl 3-[(4-chloro-1H-pyrrole-2-carbonyl)-(pyridin-3-ylmethyl)amino]propanoate (CID 51097039) is ethyl 3-[(4-chloro-1H-pyrrole-2-carbonyl)-(pyridin-3-ylmethyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(4-chloro-1H-pyrrole-2-carbonyl)-(pyridin-3-ylmethyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(4-chloro-1H-pyrrole-2-carbonyl)-(pyridin-3-ylmethyl)amino]propanoate is CCOC(=O)CCN(Cc1cccnc1)C(=O)c1cc(Cl)c[nH]1.
What is the InChIKey of ethyl 3-[(4-chloro-1H-pyrrole-2-carbonyl)-(pyridin-3-ylmethyl)amino]propanoate?
The InChIKey is VDNNSDJZRNEKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-2-23-15(21)5-7-20(11-12-4-3-6-18-9-12)16(22)14-8-13(17)10-19-14/h3-4,6,8-10,19H,2,5,7,11H2,1H3.
What are the key properties of ethyl 3-[(4-chloro-1H-pyrrole-2-carbonyl)-(pyridin-3-ylmethyl)amino]propanoate?
ethyl 3-[(4-chloro-1H-pyrrole-2-carbonyl)-(pyridin-3-ylmethyl)amino]propanoate has a molecular weight of 335.79 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chloro-1H-pyrrole-2-carbonyl)-(pyridin-3-ylmethyl)amino]propanoate is sourced from PubChem (CID 51097039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).