tert-butyl 5-(4-bromo-2,5-dimethylphenoxy)-4-methyl-2,3-dihydroindole-1-carboxylate

C22H26BrNO3 — CID 152598702

IUPACtert-butyl 5-(4-bromo-2,5-dimethylphenoxy)-4-methyl-2,3-dihydroindole-1-carboxylate
SMILESCc1cc(Oc2ccc3c(c2C)CCN3C(=O)OC(C)(C)C)c(C)cc1Br
InChIInChI=1S/C22H26BrNO3/c1-13-12-20(14(2)11-17(13)23)26-19-8-7-18-16(15(19)3)9-10-24(18)21(25)27-22(4,5)6/h7-8,11-12H,9-10H2,1-6H3
InChIKeyYXBBVULLAGKXOU-UHFFFAOYSA-N
MW432.36 g/mol
LogP6.46
Rot. Bonds2

About tert-butyl 5-(4-bromo-2,5-dimethylphenoxy)-4-methyl-2,3-dihydroindole-1-carboxylate

tert-butyl 5-(4-bromo-2,5-dimethylphenoxy)-4-methyl-2,3-dihydroindole-1-carboxylate (PubChem CID 152598702) has the molecular formula C22H26BrNO3 and a molecular weight of 432.36 g/mol. Its IUPAC name is tert-butyl 5-(4-bromo-2,5-dimethylphenoxy)-4-methyl-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-bromo-2,5-dimethylphenoxy)-4-methyl-2,3-dihydroindole-1-carboxylate
PubChem CID152598702
Molecular FormulaC22H26BrNO3
Molecular Weight432.36 g/mol
Exact Mass431.11
IUPAC Nametert-butyl 5-(4-bromo-2,5-dimethylphenoxy)-4-methyl-2,3-dihydroindole-1-carboxylate
SMILESCc1cc(Oc2ccc3c(c2C)CCN3C(=O)OC(C)(C)C)c(C)cc1Br
InChIInChI=1S/C22H26BrNO3/c1-13-12-20(14(2)11-17(13)23)26-19-8-7-18-16(15(19)3)9-10-24(18)21(25)27-22(4,5)6/h7-8,11-12H,9-10H2,1-6H3
InChIKeyYXBBVULLAGKXOU-UHFFFAOYSA-N
XLogP6.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.36
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-amino-5-methyl-2,3-dihydroindole-1-carboxylate
CID 83212361
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
tert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate
CID 163263064
tert-butyl 7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 72710357
tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 57366378
5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate
CID 158223864
tert-butyl 5-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762
tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate
CID 153360716
tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 83773515
tert-butyl (4R)-6-bromo-4-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86337029
tert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane
CID 144891971
tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 121207730

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-bromo-2,5-dimethylphenoxy)-4-methyl-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-(4-bromo-2,5-dimethylphenoxy)-4-methyl-2,3-dihydroindole-1-carboxylate (CID 152598702) is tert-butyl 5-(4-bromo-2,5-dimethylphenoxy)-4-methyl-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-bromo-2,5-dimethylphenoxy)-4-methyl-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(4-bromo-2,5-dimethylphenoxy)-4-methyl-2,3-dihydroindole-1-carboxylate is Cc1cc(Oc2ccc3c(c2C)CCN3C(=O)OC(C)(C)C)c(C)cc1Br.
What is the InChIKey of tert-butyl 5-(4-bromo-2,5-dimethylphenoxy)-4-methyl-2,3-dihydroindole-1-carboxylate?
The InChIKey is YXBBVULLAGKXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO3/c1-13-12-20(14(2)11-17(13)23)26-19-8-7-18-16(15(19)3)9-10-24(18)21(25)27-22(4,5)6/h7-8,11-12H,9-10H2,1-6H3.
What are the key properties of tert-butyl 5-(4-bromo-2,5-dimethylphenoxy)-4-methyl-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-(4-bromo-2,5-dimethylphenoxy)-4-methyl-2,3-dihydroindole-1-carboxylate has a molecular weight of 432.36 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-bromo-2,5-dimethylphenoxy)-4-methyl-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 152598702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).