2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide

C23H24BrN3O2 — CID 74428984

IUPAC2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
SMILESCN(C)CC#Cc1ccc(Br)c(C(=O)NC(CO)Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C23H24BrN3O2/c1-27(2)11-5-6-16-9-10-21(24)20(12-16)23(29)26-18(15-28)13-17-14-25-22-8-4-3-7-19(17)22/h3-4,7-10,12,14,18,25,28H,11,13,15H2,1-2H3,(H,26,29)
InChIKeyUGGHRZRWHMKCDR-UHFFFAOYSA-N
MW454.37 g/mol
LogP3.18
Rot. Bonds6

About 2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide

2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide (PubChem CID 74428984) has the molecular formula C23H24BrN3O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is 2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
PubChem CID74428984
Molecular FormulaC23H24BrN3O2
Molecular Weight454.37 g/mol
Exact Mass453.11
IUPAC Name2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
SMILESCN(C)CC#Cc1ccc(Br)c(C(=O)NC(CO)Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C23H24BrN3O2/c1-27(2)11-5-6-16-9-10-21(24)20(12-16)23(29)26-18(15-28)13-17-14-25-22-8-4-3-7-19(17)22/h3-4,7-10,12,14,18,25,28H,11,13,15H2,1-2H3,(H,26,29)
InChIKeyUGGHRZRWHMKCDR-UHFFFAOYSA-N
XLogP3.18
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 25207386
2-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[4-(methylcarbamoyl)phenyl]benzamide
CID 71065384
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(5-hydroxypent-1-ynyl)-2-propan-2-yloxybenzamide
CID 25205465
9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid
CID 25205294
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-[2-(2,4,5-trimethylphenyl)ethynyl]benzamide
CID 25123125
5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
CID 59804463
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
CID 59804448
3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 74428987
2-ethoxy-5-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 25127425
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide
CID 74388973
9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]phenyl]non-8-ynoic acid
CID 25207554
5-[2-(4-acetamido-3-fluorophenyl)ethynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 71030821

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide?
The IUPAC name of 2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide (CID 74428984) is 2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide?
The canonical SMILES for 2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide is CN(C)CC#Cc1ccc(Br)c(C(=O)NC(CO)Cc2c[nH]c3ccccc23)c1.
What is the InChIKey of 2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide?
The InChIKey is UGGHRZRWHMKCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O2/c1-27(2)11-5-6-16-9-10-21(24)20(12-16)23(29)26-18(15-28)13-17-14-25-22-8-4-3-7-19(17)22/h3-4,7-10,12,14,18,25,28H,11,13,15H2,1-2H3,(H,26,29).
What are the key properties of 2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide?
2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide has a molecular weight of 454.37 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide is sourced from PubChem (CID 74428984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).