N-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxamide

C16H19F2N3O3 — CID 167901219

IUPACN-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCCc1c[nH]c2cc(F)c(F)cc12)N1CCC(O)(CO)C1
InChIInChI=1S/C16H19F2N3O3/c17-12-5-11-10(7-20-14(11)6-13(12)18)1-3-19-15(23)21-4-2-16(24,8-21)9-22/h5-7,20,22,24H,1-4,8-9H2,(H,19,23)
InChIKeyWSBOPEVDEHHWOC-UHFFFAOYSA-N
MW339.34 g/mol
LogP1.13
Rot. Bonds4

About N-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxamide

N-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 167901219) has the molecular formula C16H19F2N3O3 and a molecular weight of 339.34 g/mol. Its IUPAC name is N-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID167901219
Molecular FormulaC16H19F2N3O3
Molecular Weight339.34 g/mol
Exact Mass339.14
IUPAC NameN-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCCc1c[nH]c2cc(F)c(F)cc12)N1CCC(O)(CO)C1
InChIInChI=1S/C16H19F2N3O3/c17-12-5-11-10(7-20-14(11)6-13(12)18)1-3-19-15(23)21-4-2-16(24,8-21)9-22/h5-7,20,22,24H,1-4,8-9H2,(H,19,23)
InChIKeyWSBOPEVDEHHWOC-UHFFFAOYSA-N
XLogP1.13
TPSA88.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-bromo-1H-indol-3-yl)ethyl]-3-ethyl-3-hydroxypyrrolidine-1-carboxamide
CID 167928756
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-8-oxo-2,7-diazaspiro[4.4]nonane-2-carboxamide
CID 139010935
(E)-but-2-enedioic acid;1-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol
CID 175922591
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-phenylpyrrolidine-1-carboxamide
CID 66831985
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 111508554
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxamide
CID 86900823
2-[1-[2-(4,6-difluoro-1H-indol-3-yl)ethylcarbamoyl]piperidin-4-yl]oxyacetic acid
CID 167898106
3-amino-N-[2-(7-chloro-1H-indol-3-yl)ethyl]-3-phenylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 166364066
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111464495
4-(1-hydroxyethyl)-N-[2-(6-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide
CID 111438569
1-[3-(5-fluoro-1H-indol-3-yl)propylcarbamoyl]piperidine-4-carboxylic acid
CID 122013428
2-[5-(hydroxymethyl)-1H-indol-3-yl]ethylcarbamic acid
CID 70391610

Frequently Asked Questions

What is the IUPAC name of N-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 167901219) is N-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxamide is O=C(NCCc1c[nH]c2cc(F)c(F)cc12)N1CCC(O)(CO)C1.
What is the InChIKey of N-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is WSBOPEVDEHHWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O3/c17-12-5-11-10(7-20-14(11)6-13(12)18)1-3-19-15(23)21-4-2-16(24,8-21)9-22/h5-7,20,22,24H,1-4,8-9H2,(H,19,23).
What are the key properties of N-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
N-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 339.34 g/mol, XLogP of 1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,6-difluoro-1H-indol-3-yl)ethyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 167901219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).