methyl 5-[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

C21H28FN3O3 — CID 47794405

IUPACmethyl 5-[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)N(CCN(C)C)Cc2ccccc2F)c(C)c1C(=O)OC
InChIInChI=1S/C21H28FN3O3/c1-6-17-18(21(27)28-5)14(2)19(23-17)20(26)25(12-11-24(3)4)13-15-9-7-8-10-16(15)22/h7-10,23H,6,11-13H2,1-5H3
InChIKeyJIMDPLANLGXVRX-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.02
Rot. Bonds8

About methyl 5-[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 47794405) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is methyl 5-[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID47794405
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Namemethyl 5-[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)N(CCN(C)C)Cc2ccccc2F)c(C)c1C(=O)OC
InChIInChI=1S/C21H28FN3O3/c1-6-17-18(21(27)28-5)14(2)19(23-17)20(26)25(12-11-24(3)4)13-15-9-7-8-10-16(15)22/h7-10,23H,6,11-13H2,1-5H3
InChIKeyJIMDPLANLGXVRX-UHFFFAOYSA-N
XLogP3.02
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (CID 47794405) is methyl 5-[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)N(CCN(C)C)Cc2ccccc2F)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is JIMDPLANLGXVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-6-17-18(21(27)28-5)14(2)19(23-17)20(26)25(12-11-24(3)4)13-15-9-7-8-10-16(15)22/h7-10,23H,6,11-13H2,1-5H3.
What are the key properties of methyl 5-[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 47794405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).