4-chloro-1-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrrole-2-carboxamide

C16H18ClN3O — CID 80548058

IUPAC4-chloro-1-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrrole-2-carboxamide
SMILESCCn1cc(Cl)cc1C(=O)Nc1cccc2c1CCNC2
InChIInChI=1S/C16H18ClN3O/c1-2-20-10-12(17)8-15(20)16(21)19-14-5-3-4-11-9-18-7-6-13(11)14/h3-5,8,10,18H,2,6-7,9H2,1H3,(H,19,21)
InChIKeyPAMNLULBDQHFIZ-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.06
Rot. Bonds3

About 4-chloro-1-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrrole-2-carboxamide

4-chloro-1-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrrole-2-carboxamide (PubChem CID 80548058) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 4-chloro-1-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-1-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrrole-2-carboxamide
PubChem CID80548058
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name4-chloro-1-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrrole-2-carboxamide
SMILESCCn1cc(Cl)cc1C(=O)Nc1cccc2c1CCNC2
InChIInChI=1S/C16H18ClN3O/c1-2-20-10-12(17)8-15(20)16(21)19-14-5-3-4-11-9-18-7-6-13(11)14/h3-5,8,10,18H,2,6-7,9H2,1H3,(H,19,21)
InChIKeyPAMNLULBDQHFIZ-UHFFFAOYSA-N
XLogP3.06
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-1-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrrole-2-carboxamide (CID 80548058) is 4-chloro-1-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-1-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-1-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrrole-2-carboxamide is CCn1cc(Cl)cc1C(=O)Nc1cccc2c1CCNC2.
What is the InChIKey of 4-chloro-1-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrrole-2-carboxamide?
The InChIKey is PAMNLULBDQHFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-2-20-10-12(17)8-15(20)16(21)19-14-5-3-4-11-9-18-7-6-13(11)14/h3-5,8,10,18H,2,6-7,9H2,1H3,(H,19,21).
What are the key properties of 4-chloro-1-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrrole-2-carboxamide?
4-chloro-1-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrrole-2-carboxamide has a molecular weight of 303.79 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 80548058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).