2-[[7-[6-(bromomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid

C21H19BrClN5O3 — CID 174208985

IUPAC2-[[7-[6-(bromomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid
SMILESO=C(O)N1CCOC(Cn2ccc3cc(Cl)cc(-c4ncnn5cc(CBr)cc45)c32)C1
InChIInChI=1S/C21H19BrClN5O3/c22-8-13-5-18-19(24-12-25-28(18)9-13)17-7-15(23)6-14-1-2-26(20(14)17)10-16-11-27(21(29)30)3-4-31-16/h1-2,5-7,9,12,16H,3-4,8,10-11H2,(H,29,30)
InChIKeyYMYIVEOETPVMLF-UHFFFAOYSA-N
MW504.77 g/mol
LogP4.28
Rot. Bonds4

About 2-[[7-[6-(bromomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid

2-[[7-[6-(bromomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid (PubChem CID 174208985) has the molecular formula C21H19BrClN5O3 and a molecular weight of 504.77 g/mol. Its IUPAC name is 2-[[7-[6-(bromomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[7-[6-(bromomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid
PubChem CID174208985
Molecular FormulaC21H19BrClN5O3
Molecular Weight504.77 g/mol
Exact Mass503.04
IUPAC Name2-[[7-[6-(bromomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid
SMILESO=C(O)N1CCOC(Cn2ccc3cc(Cl)cc(-c4ncnn5cc(CBr)cc45)c32)C1
InChIInChI=1S/C21H19BrClN5O3/c22-8-13-5-18-19(24-12-25-28(18)9-13)17-7-15(23)6-14-1-2-26(20(14)17)10-16-11-27(21(29)30)3-4-31-16/h1-2,5-7,9,12,16H,3-4,8,10-11H2,(H,29,30)
InChIKeyYMYIVEOETPVMLF-UHFFFAOYSA-N
XLogP4.28
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.77
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[[7-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid
CID 174209071
2-[[4-[5-chloro-1-(morpholin-2-ylmethyl)indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,7-dihydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
CID 174208335
7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid
CID 174206958
tert-butyl (2R)-2-[(7-bromo-5-chloroindol-1-yl)methyl]morpholine-4-carboxylate
CID 170961643
tert-butyl (2S)-2-[[5-chloro-7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-fluoroindazol-1-yl]methyl]morpholine-4-carboxylate
CID 170961493
tert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate
CID 170961531
6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-nitroindol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961292
3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione
CID 170961390
[3-[[4-[5-chloro-1-[[(2S)-morpholin-2-yl]methyl]indazol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate
CID 174211843
(2S)-2-[(6-chloro-3,4-dihydro-2H-quinolin-1-yl)methyl]morpholine-4-carboxylic acid
CID 174210765
(2S)-2-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]morpholine-4-carboxylic acid
CID 67220680
2-[[4-chloro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylic acid
CID 174211073

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[6-(bromomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid?
The IUPAC name of 2-[[7-[6-(bromomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid (CID 174208985) is 2-[[7-[6-(bromomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for 2-[[7-[6-(bromomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for 2-[[7-[6-(bromomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid is O=C(O)N1CCOC(Cn2ccc3cc(Cl)cc(-c4ncnn5cc(CBr)cc45)c32)C1.
What is the InChIKey of 2-[[7-[6-(bromomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid?
The InChIKey is YMYIVEOETPVMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN5O3/c22-8-13-5-18-19(24-12-25-28(18)9-13)17-7-15(23)6-14-1-2-26(20(14)17)10-16-11-27(21(29)30)3-4-31-16/h1-2,5-7,9,12,16H,3-4,8,10-11H2,(H,29,30).
What are the key properties of 2-[[7-[6-(bromomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid?
2-[[7-[6-(bromomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid has a molecular weight of 504.77 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[6-(bromomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 174208985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).