4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzamide;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide

C35H33BrN6O2 — CID 157206546

IUPAC4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzamide;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1.NC(=O)c1ccc(CN2CCc3cc(Br)ccc32)cc1
InChIInChI=1S/C19H18N4O.C16H15BrN2O/c20-19(24)14-3-1-13(2-4-14)12-23-8-7-16-9-15(5-6-18(16)23)17-10-21-22-11-17;17-14-5-6-15-13(9-14)7-8-19(15)10-11-1-3-12(4-2-11)16(18)20/h1-6,9-11H,7-8,12H2,(H2,20,24)(H,21,22);1-6,9H,7-8,10H2,(H2,18,20)
InChIKeyARKPRHMDIBIOPF-UHFFFAOYSA-N
MW649.59 g/mol
LogP5.85
Rot. Bonds7

About 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzamide;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide

4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzamide;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide (PubChem CID 157206546) has the molecular formula C35H33BrN6O2 and a molecular weight of 649.59 g/mol. Its IUPAC name is 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzamide;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzamide;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide
PubChem CID157206546
Molecular FormulaC35H33BrN6O2
Molecular Weight649.59 g/mol
Exact Mass648.18
IUPAC Name4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzamide;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1.NC(=O)c1ccc(CN2CCc3cc(Br)ccc32)cc1
InChIInChI=1S/C19H18N4O.C16H15BrN2O/c20-19(24)14-3-1-13(2-4-14)12-23-8-7-16-9-15(5-6-18(16)23)17-10-21-22-11-17;17-14-5-6-15-13(9-14)7-8-19(15)10-11-1-3-12(4-2-11)16(18)20/h1-6,9-11H,7-8,12H2,(H2,20,24)(H,21,22);1-6,9H,7-8,10H2,(H2,18,20)
InChIKeyARKPRHMDIBIOPF-UHFFFAOYSA-N
XLogP5.85
TPSA121.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.59
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole;5-(1H-pyrazol-4-yl)-1-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole
CID 158895637
4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide
CID 72699976
N-methyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide
CID 72699977
N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide
CID 72699979
N-methyl-N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide
CID 72700052
phenyl-[2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 118353224
(4-((5-(1H-pyrazol-4-yl)indolin-1-yl)methyl)-2-methylpyrrolidin-1-yl)(phenyl)methanone
CID 118354922
(3-((5-(1H-pyrazol-4-yl)indolin-1-yl)methyl)pyrrolidin-1-yl)(phenyl)methanone
CID 118354970
1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;3-(1H-indazol-5-yl)butan-2-one
CID 123243885
4-(1-propanoyl-2,3-dihydroindol-5-yl)-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 153360602
methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;N-methyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide
CID 160895283
phenyl-[(1S,4R)-2-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 91884590

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzamide;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide?
The IUPAC name of 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzamide;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide (CID 157206546) is 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzamide;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzamide;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide?
The canonical SMILES for 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzamide;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide is NC(=O)c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1.NC(=O)c1ccc(CN2CCc3cc(Br)ccc32)cc1.
What is the InChIKey of 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzamide;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide?
The InChIKey is ARKPRHMDIBIOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O.C16H15BrN2O/c20-19(24)14-3-1-13(2-4-14)12-23-8-7-16-9-15(5-6-18(16)23)17-10-21-22-11-17;17-14-5-6-15-13(9-14)7-8-19(15)10-11-1-3-12(4-2-11)16(18)20/h1-6,9-11H,7-8,12H2,(H2,20,24)(H,21,22);1-6,9H,7-8,10H2,(H2,18,20).
What are the key properties of 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzamide;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide?
4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzamide;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide has a molecular weight of 649.59 g/mol, XLogP of 5.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzamide;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide is sourced from PubChem (CID 157206546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).