5-bromo-2,3-dihydro-1H-indene;methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;methyl 4-(bromomethyl)benzoate

C35H34Br3NO4 — CID 160973255

IUPAC5-bromo-2,3-dihydro-1H-indene;methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;methyl 4-(bromomethyl)benzoate
SMILESBrc1ccc2c(c1)CCC2.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(CN2CCc3cc(Br)ccc32)cc1
InChIInChI=1S/C17H16BrNO2.C9H9BrO2.C9H9Br/c1-21-17(20)13-4-2-12(3-5-13)11-19-9-8-14-10-15(18)6-7-16(14)19;1-12-9(11)8-4-2-7(6-10)3-5-8;10-9-5-4-7-2-1-3-8(7)6-9/h2-7,10H,8-9,11H2,1H3;2-5H,6H2,1H3;4-6H,1-3H2
InChIKeySYNNVLQSHNORCA-UHFFFAOYSA-N
MW772.37 g/mol
LogP9.10
Rot. Bonds5

About 5-bromo-2,3-dihydro-1H-indene;methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;methyl 4-(bromomethyl)benzoate

5-bromo-2,3-dihydro-1H-indene;methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;methyl 4-(bromomethyl)benzoate (PubChem CID 160973255) has the molecular formula C35H34Br3NO4 and a molecular weight of 772.37 g/mol. Its IUPAC name is 5-bromo-2,3-dihydro-1H-indene;methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;methyl 4-(bromomethyl)benzoate.

Molecular Properties

Compound Name5-bromo-2,3-dihydro-1H-indene;methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;methyl 4-(bromomethyl)benzoate
PubChem CID160973255
Molecular FormulaC35H34Br3NO4
Molecular Weight772.37 g/mol
Exact Mass769.00
IUPAC Name5-bromo-2,3-dihydro-1H-indene;methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;methyl 4-(bromomethyl)benzoate
SMILESBrc1ccc2c(c1)CCC2.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(CN2CCc3cc(Br)ccc32)cc1
InChIInChI=1S/C17H16BrNO2.C9H9BrO2.C9H9Br/c1-21-17(20)13-4-2-12(3-5-13)11-19-9-8-14-10-15(18)6-7-16(14)19;1-12-9(11)8-4-2-7(6-10)3-5-8;10-9-5-4-7-2-1-3-8(7)6-9/h2-7,10H,8-9,11H2,1H3;2-5H,6H2,1H3;4-6H,1-3H2
InChIKeySYNNVLQSHNORCA-UHFFFAOYSA-N
XLogP9.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.37
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
1-[1-[(4-bromophenyl)methyl]-2,3-dihydroindol-5-yl]ethanone
CID 102662471
methyl 4-[(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)methyl]benzoate
CID 26568720
8-bromo-1-[[4-(1-methoxyethenyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzazepine
CID 166803449
1-[[4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 55915537
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010500
4-[(7,8-dimethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-N-hydroxybenzamide
CID 156889603
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
methyl 3-[[4-(2,3-dihydroindol-1-ylmethyl)benzoyl]amino]benzoate
CID 92677668
2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 90013554
N-hydroxy-4-[(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzamide
CID 156889610
4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzamide
CID 71812022

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydro-1H-indene;methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;methyl 4-(bromomethyl)benzoate?
The IUPAC name of 5-bromo-2,3-dihydro-1H-indene;methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;methyl 4-(bromomethyl)benzoate (CID 160973255) is 5-bromo-2,3-dihydro-1H-indene;methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;methyl 4-(bromomethyl)benzoate.
What is the SMILES notation for 5-bromo-2,3-dihydro-1H-indene;methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;methyl 4-(bromomethyl)benzoate?
The canonical SMILES for 5-bromo-2,3-dihydro-1H-indene;methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;methyl 4-(bromomethyl)benzoate is Brc1ccc2c(c1)CCC2.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(CN2CCc3cc(Br)ccc32)cc1.
What is the InChIKey of 5-bromo-2,3-dihydro-1H-indene;methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;methyl 4-(bromomethyl)benzoate?
The InChIKey is SYNNVLQSHNORCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2.C9H9BrO2.C9H9Br/c1-21-17(20)13-4-2-12(3-5-13)11-19-9-8-14-10-15(18)6-7-16(14)19;1-12-9(11)8-4-2-7(6-10)3-5-8;10-9-5-4-7-2-1-3-8(7)6-9/h2-7,10H,8-9,11H2,1H3;2-5H,6H2,1H3;4-6H,1-3H2.
What are the key properties of 5-bromo-2,3-dihydro-1H-indene;methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;methyl 4-(bromomethyl)benzoate?
5-bromo-2,3-dihydro-1H-indene;methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;methyl 4-(bromomethyl)benzoate has a molecular weight of 772.37 g/mol, XLogP of 9.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydro-1H-indene;methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;methyl 4-(bromomethyl)benzoate is sourced from PubChem (CID 160973255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).