3-bromo-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide

C22H26BrN3O2 — CID 30575570

IUPAC3-bromo-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide
SMILESCN1CCc2cc([C@@H](CNC(=O)c3cccc(Br)c3)N3CCOCC3)ccc21
InChIInChI=1S/C22H26BrN3O2/c1-25-8-7-17-13-16(5-6-20(17)25)21(26-9-11-28-12-10-26)15-24-22(27)18-3-2-4-19(23)14-18/h2-6,13-14,21H,7-12,15H2,1H3,(H,24,27)/t21-/m1/s1
InChIKeyLXVJCUHTBKQSNJ-OAQYLSRUSA-N
MW444.37 g/mol
LogP3.24
Rot. Bonds5

About 3-bromo-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide

3-bromo-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide (PubChem CID 30575570) has the molecular formula C22H26BrN3O2 and a molecular weight of 444.37 g/mol. Its IUPAC name is 3-bromo-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide
PubChem CID30575570
Molecular FormulaC22H26BrN3O2
Molecular Weight444.37 g/mol
Exact Mass443.12
IUPAC Name3-bromo-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide
SMILESCN1CCc2cc([C@@H](CNC(=O)c3cccc(Br)c3)N3CCOCC3)ccc21
InChIInChI=1S/C22H26BrN3O2/c1-25-8-7-17-13-16(5-6-20(17)25)21(26-9-11-28-12-10-26)15-24-22(27)18-3-2-4-19(23)14-18/h2-6,13-14,21H,7-12,15H2,1H3,(H,24,27)/t21-/m1/s1
InChIKeyLXVJCUHTBKQSNJ-OAQYLSRUSA-N
XLogP3.24
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide
CID 16812658
4-methyl-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide
CID 30575734
2-bromo-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide
CID 30575632
4-tert-butyl-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide
CID 30575720
4-tert-butyl-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide
CID 30575716
3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-morpholin-4-ylethyl]benzamide
CID 16812668
N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]naphthalene-1-carboxamide
CID 30575673
2-chloro-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide
CID 30575595
3-bromo-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide
CID 29090501
4-bromo-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 30575996
N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-N-(2-methylpropyl)oxamide
CID 30576488
N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2-naphthalen-1-ylacetamide
CID 30575681

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide?
The IUPAC name of 3-bromo-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide (CID 30575570) is 3-bromo-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide?
The canonical SMILES for 3-bromo-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide is CN1CCc2cc([C@@H](CNC(=O)c3cccc(Br)c3)N3CCOCC3)ccc21.
What is the InChIKey of 3-bromo-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide?
The InChIKey is LXVJCUHTBKQSNJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H26BrN3O2/c1-25-8-7-17-13-16(5-6-20(17)25)21(26-9-11-28-12-10-26)15-24-22(27)18-3-2-4-19(23)14-18/h2-6,13-14,21H,7-12,15H2,1H3,(H,24,27)/t21-/m1/s1.
What are the key properties of 3-bromo-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide?
3-bromo-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide has a molecular weight of 444.37 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide is sourced from PubChem (CID 30575570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).