5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-tert-butylbenzene;1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole

C42H49Br2N3 — CID 159074083

IUPAC5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-tert-butylbenzene;1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole
SMILESBrc1ccc2c(c1)CCC2.CC(C)(C)c1ccc(CBr)cc1.CC(C)(C)c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1
InChIInChI=1S/C22H25N3.C11H15Br.C9H9Br/c1-22(2,3)20-7-4-16(5-8-20)15-25-11-10-18-12-17(6-9-21(18)25)19-13-23-24-14-19;1-11(2,3)10-6-4-9(8-12)5-7-10;10-9-5-4-7-2-1-3-8(7)6-9/h4-9,12-14H,10-11,15H2,1-3H3,(H,23,24);4-7H,8H2,1-3H3;4-6H,1-3H2
InChIKeyKAAMINYWYKSJIT-UHFFFAOYSA-N
MW755.68 g/mol
LogP11.75
Rot. Bonds4

About 5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-tert-butylbenzene;1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole

5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-tert-butylbenzene;1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole (PubChem CID 159074083) has the molecular formula C42H49Br2N3 and a molecular weight of 755.68 g/mol. Its IUPAC name is 5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-tert-butylbenzene;1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole.

Molecular Properties

Compound Name5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-tert-butylbenzene;1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole
PubChem CID159074083
Molecular FormulaC42H49Br2N3
Molecular Weight755.68 g/mol
Exact Mass753.23
IUPAC Name5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-tert-butylbenzene;1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole
SMILESBrc1ccc2c(c1)CCC2.CC(C)(C)c1ccc(CBr)cc1.CC(C)(C)c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1
InChIInChI=1S/C22H25N3.C11H15Br.C9H9Br/c1-22(2,3)20-7-4-16(5-8-20)15-25-11-10-18-12-17(6-9-21(18)25)19-13-23-24-14-19;1-11(2,3)10-6-4-9(8-12)5-7-10;10-9-5-4-7-2-1-3-8(7)6-9/h4-9,12-14H,10-11,15H2,1-3H3,(H,23,24);4-7H,8H2,1-3H3;4-6H,1-3H2
InChIKeyKAAMINYWYKSJIT-UHFFFAOYSA-N
XLogP11.75
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.68
LogP ≤ 511.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-(trifluoromethyl)benzene;5-(1H-pyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole
CID 160655886
5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-propan-2-ylbenzene;1-[(4-propan-2-ylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole
CID 158452383

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-tert-butylbenzene;1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole?
The IUPAC name of 5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-tert-butylbenzene;1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole (CID 159074083) is 5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-tert-butylbenzene;1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole.
What is the SMILES notation for 5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-tert-butylbenzene;1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole?
The canonical SMILES for 5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-tert-butylbenzene;1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole is Brc1ccc2c(c1)CCC2.CC(C)(C)c1ccc(CBr)cc1.CC(C)(C)c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1.
What is the InChIKey of 5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-tert-butylbenzene;1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole?
The InChIKey is KAAMINYWYKSJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3.C11H15Br.C9H9Br/c1-22(2,3)20-7-4-16(5-8-20)15-25-11-10-18-12-17(6-9-21(18)25)19-13-23-24-14-19;1-11(2,3)10-6-4-9(8-12)5-7-10;10-9-5-4-7-2-1-3-8(7)6-9/h4-9,12-14H,10-11,15H2,1-3H3,(H,23,24);4-7H,8H2,1-3H3;4-6H,1-3H2.
What are the key properties of 5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-tert-butylbenzene;1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole?
5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-tert-butylbenzene;1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole has a molecular weight of 755.68 g/mol, XLogP of 11.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydro-1H-indene;1-(bromomethyl)-4-tert-butylbenzene;1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole is sourced from PubChem (CID 159074083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).