4-bromo-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide

C23H29BrN4O — CID 30575996

IUPAC4-bromo-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN([C@@H](CNC(=O)c2ccc(Br)cc2)c2ccc3c(c2)CCN3C)CC1
InChIInChI=1S/C23H29BrN4O/c1-26-11-13-28(14-12-26)22(16-25-23(29)17-3-6-20(24)7-4-17)18-5-8-21-19(15-18)9-10-27(21)2/h3-8,15,22H,9-14,16H2,1-2H3,(H,25,29)/t22-/m0/s1
InChIKeyKESSQIYYAUOJRO-QFIPXVFZSA-N
MW457.42 g/mol
LogP3.16
Rot. Bonds5

About 4-bromo-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide

4-bromo-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 30575996) has the molecular formula C23H29BrN4O and a molecular weight of 457.42 g/mol. Its IUPAC name is 4-bromo-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
PubChem CID30575996
Molecular FormulaC23H29BrN4O
Molecular Weight457.42 g/mol
Exact Mass456.15
IUPAC Name4-bromo-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN([C@@H](CNC(=O)c2ccc(Br)cc2)c2ccc3c(c2)CCN3C)CC1
InChIInChI=1S/C23H29BrN4O/c1-26-11-13-28(14-12-26)22(16-25-23(29)17-3-6-20(24)7-4-17)18-5-8-21-19(15-18)9-10-27(21)2/h3-8,15,22H,9-14,16H2,1-2H3,(H,25,29)/t22-/m0/s1
InChIKeyKESSQIYYAUOJRO-QFIPXVFZSA-N
XLogP3.16
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.16
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

4-bromo-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 27369685
N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 30575872
4-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 30577264
4-methyl-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide
CID 30575734
N-ethyl-N'-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30576915
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-bromo-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide
CID 16812658
4-ethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 30577403
3-bromo-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide
CID 30575570
N-(2-methoxyethyl)-N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30576639
3,5-dimethoxy-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 40890098

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 4-bromo-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 30575996) is 4-bromo-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide is CN1CCN([C@@H](CNC(=O)c2ccc(Br)cc2)c2ccc3c(c2)CCN3C)CC1.
What is the InChIKey of 4-bromo-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is KESSQIYYAUOJRO-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29BrN4O/c1-26-11-13-28(14-12-26)22(16-25-23(29)17-3-6-20(24)7-4-17)18-5-8-21-19(15-18)9-10-27(21)2/h3-8,15,22H,9-14,16H2,1-2H3,(H,25,29)/t22-/m0/s1.
What are the key properties of 4-bromo-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
4-bromo-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 457.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 30575996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).