ethyl 5-fluoro-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]indole-2-carboxylate

C21H22FN3O2 — CID 68714563

IUPACethyl 5-fluoro-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(F)ccc2n1Cc1cccnc1N1CCCC1
InChIInChI=1S/C21H22FN3O2/c1-2-27-21(26)19-13-16-12-17(22)7-8-18(16)25(19)14-15-6-5-9-23-20(15)24-10-3-4-11-24/h5-9,12-13H,2-4,10-11,14H2,1H3
InChIKeyMXMOQLXJCGQHER-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.00
Rot. Bonds5

About ethyl 5-fluoro-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]indole-2-carboxylate

ethyl 5-fluoro-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]indole-2-carboxylate (PubChem CID 68714563) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is ethyl 5-fluoro-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]indole-2-carboxylate
PubChem CID68714563
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Nameethyl 5-fluoro-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(F)ccc2n1Cc1cccnc1N1CCCC1
InChIInChI=1S/C21H22FN3O2/c1-2-27-21(26)19-13-16-12-17(22)7-8-18(16)25(19)14-15-6-5-9-23-20(15)24-10-3-4-11-24/h5-9,12-13H,2-4,10-11,14H2,1H3
InChIKeyMXMOQLXJCGQHER-UHFFFAOYSA-N
XLogP4.00
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]indole-2-carboxylate?
The IUPAC name of ethyl 5-fluoro-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]indole-2-carboxylate (CID 68714563) is ethyl 5-fluoro-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 5-fluoro-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]indole-2-carboxylate is CCOC(=O)c1cc2cc(F)ccc2n1Cc1cccnc1N1CCCC1.
What is the InChIKey of ethyl 5-fluoro-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]indole-2-carboxylate?
The InChIKey is MXMOQLXJCGQHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-2-27-21(26)19-13-16-12-17(22)7-8-18(16)25(19)14-15-6-5-9-23-20(15)24-10-3-4-11-24/h5-9,12-13H,2-4,10-11,14H2,1H3.
What are the key properties of ethyl 5-fluoro-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]indole-2-carboxylate?
ethyl 5-fluoro-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]indole-2-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]indole-2-carboxylate is sourced from PubChem (CID 68714563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).