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

C21H22FN3O2 — CID 15978985

IUPACethyl 5-fluoro-1-[(2-pyrrolidin-2-yl-3-pyridinyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(F)ccc2n1Cc1cccnc1C1CCCN1
InChIInChI=1S/C21H22FN3O2/c1-2-27-21(26)19-12-15-11-16(22)7-8-18(15)25(19)13-14-5-3-10-24-20(14)17-6-4-9-23-17/h3,5,7-8,10-12,17,23H,2,4,6,9,13H2,1H3
InChIKeyLHTJCOPRRFJICF-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.82
Rot. Bonds5

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

ethyl 5-fluoro-1-[(2-pyrrolidin-2-yl-3-pyridinyl)methyl]indole-2-carboxylate (PubChem CID 15978985) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is ethyl 5-fluoro-1-[(2-pyrrolidin-2-yl-3-pyridinyl)methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-1-[(2-pyrrolidin-2-yl-3-pyridinyl)methyl]indole-2-carboxylate
PubChem CID15978985
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Nameethyl 5-fluoro-1-[(2-pyrrolidin-2-yl-3-pyridinyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(F)ccc2n1Cc1cccnc1C1CCCN1
InChIInChI=1S/C21H22FN3O2/c1-2-27-21(26)19-12-15-11-16(22)7-8-18(15)25(19)13-14-5-3-10-24-20(14)17-6-4-9-23-17/h3,5,7-8,10-12,17,23H,2,4,6,9,13H2,1H3
InChIKeyLHTJCOPRRFJICF-UHFFFAOYSA-N
XLogP3.82
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
Propyl beta-carboline-3-carboxylate
CID 123662
1,1-Dimethylethyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 124514
Nbbcc
CID 128618
ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037317
4-Methoxymethyl-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 13041786
Protodeoxyviolaceinate
CID 90657759
sec-butyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 14151061
6-Ethynl-9H-beta-carboline-3-carboxylic acid t-butyl ester
CID 49843563
Methyl 1-[2-(propanoylamino)ethyl]indole-2-carboxylate
CID 155537892
6-Benzylamino-9H-beta-carboline-3-carboxylic acid methyl ester
CID 630326

Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-1-[(2-pyrrolidin-2-yl-3-pyridinyl)methyl]indole-2-carboxylate?
The IUPAC name of ethyl 5-fluoro-1-[(2-pyrrolidin-2-yl-3-pyridinyl)methyl]indole-2-carboxylate (CID 15978985) is ethyl 5-fluoro-1-[(2-pyrrolidin-2-yl-3-pyridinyl)methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-1-[(2-pyrrolidin-2-yl-3-pyridinyl)methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 5-fluoro-1-[(2-pyrrolidin-2-yl-3-pyridinyl)methyl]indole-2-carboxylate is CCOC(=O)c1cc2cc(F)ccc2n1Cc1cccnc1C1CCCN1.
What is the InChIKey of ethyl 5-fluoro-1-[(2-pyrrolidin-2-yl-3-pyridinyl)methyl]indole-2-carboxylate?
The InChIKey is LHTJCOPRRFJICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-2-27-21(26)19-12-15-11-16(22)7-8-18(15)25(19)13-14-5-3-10-24-20(14)17-6-4-9-23-17/h3,5,7-8,10-12,17,23H,2,4,6,9,13H2,1H3.
What are the key properties of ethyl 5-fluoro-1-[(2-pyrrolidin-2-yl-3-pyridinyl)methyl]indole-2-carboxylate?
ethyl 5-fluoro-1-[(2-pyrrolidin-2-yl-3-pyridinyl)methyl]indole-2-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-1-[(2-pyrrolidin-2-yl-3-pyridinyl)methyl]indole-2-carboxylate is sourced from PubChem (CID 15978985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).