N-[2-(4-bromo-1H-indol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxamide

C17H19BrF3N3O2 — CID 167809158

IUPACN-[2-(4-bromo-1H-indol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCCc1c[nH]c2cccc(Br)c12)N1CCCC1C(O)C(F)(F)F
InChIInChI=1S/C17H19BrF3N3O2/c18-11-3-1-4-12-14(11)10(9-23-12)6-7-22-16(26)24-8-2-5-13(24)15(25)17(19,20)21/h1,3-4,9,13,15,23,25H,2,5-8H2,(H,22,26)
InChIKeyGBJPOQFKNWAHDJ-UHFFFAOYSA-N
MW434.26 g/mol
LogP3.57
Rot. Bonds4

About N-[2-(4-bromo-1H-indol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxamide

N-[2-(4-bromo-1H-indol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxamide (PubChem CID 167809158) has the molecular formula C17H19BrF3N3O2 and a molecular weight of 434.26 g/mol. Its IUPAC name is N-[2-(4-bromo-1H-indol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-1H-indol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxamide
PubChem CID167809158
Molecular FormulaC17H19BrF3N3O2
Molecular Weight434.26 g/mol
Exact Mass433.06
IUPAC NameN-[2-(4-bromo-1H-indol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCCc1c[nH]c2cccc(Br)c12)N1CCCC1C(O)C(F)(F)F
InChIInChI=1S/C17H19BrF3N3O2/c18-11-3-1-4-12-14(11)10(9-23-12)6-7-22-16(26)24-8-2-5-13(24)15(25)17(19,20)21/h1,3-4,9,13,15,23,25H,2,5-8H2,(H,22,26)
InChIKeyGBJPOQFKNWAHDJ-UHFFFAOYSA-N
XLogP3.57
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.26
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxamide
CID 167756273
N-[2-(4-bromo-1H-indol-3-yl)ethyl]-3-ethyl-3-hydroxypyrrolidine-1-carboxamide
CID 167928756
N-[2-(2-bromophenyl)ethyl]-2-methylpiperidine-1-carboxamide
CID 48964058
3-(4-bromo-1H-indol-3-yl)propanoic acid
CID 28806342
3-(hydroxymethyl)-N-[2-(4-methyl-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxamide
CID 111444019
(2-methoxycyclopentyl) 2-(4-bromo-1H-indol-3-yl)acetate
CID 71910130
3-(hydroxymethyl)-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxamide
CID 84597590
(2R)-2-methyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]morpholine-4-carboxamide
CID 95760502
2-(cyclopropylmethylamino)-N-[2-(4-methyl-1H-indol-3-yl)ethyl]acetamide
CID 119774526
N-[2-(4-fluoro-1H-indol-3-yl)ethyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxamide
CID 167831605
[3-[2-(methylamino)ethyl]-1H-indol-4-yl] piperidin-4-yl carbonate
CID 167476998
N-[2-(2-bromophenyl)ethyl]-3-(1-hydroxyethyl)pyrrolidine-1-carboxamide
CID 86788748

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-1H-indol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-(4-bromo-1H-indol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxamide (CID 167809158) is N-[2-(4-bromo-1H-indol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-1H-indol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-(4-bromo-1H-indol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxamide is O=C(NCCc1c[nH]c2cccc(Br)c12)N1CCCC1C(O)C(F)(F)F.
What is the InChIKey of N-[2-(4-bromo-1H-indol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxamide?
The InChIKey is GBJPOQFKNWAHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF3N3O2/c18-11-3-1-4-12-14(11)10(9-23-12)6-7-22-16(26)24-8-2-5-13(24)15(25)17(19,20)21/h1,3-4,9,13,15,23,25H,2,5-8H2,(H,22,26).
What are the key properties of N-[2-(4-bromo-1H-indol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxamide?
N-[2-(4-bromo-1H-indol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxamide has a molecular weight of 434.26 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-1H-indol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 167809158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).