4-bromo-5-methoxy-2-propan-2-yl-2,3-dihydro-1H-indole

C12H16BrNO — CID 84712663

IUPAC4-bromo-5-methoxy-2-propan-2-yl-2,3-dihydro-1H-indole
SMILESCOc1ccc2c(c1Br)CC(C(C)C)N2
InChIInChI=1S/C12H16BrNO/c1-7(2)10-6-8-9(14-10)4-5-11(15-3)12(8)13/h4-5,7,10,14H,6H2,1-3H3
InChIKeyJNUOGKYQTGHZPX-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.45
Rot. Bonds2

About 4-bromo-5-methoxy-2-propan-2-yl-2,3-dihydro-1H-indole

4-bromo-5-methoxy-2-propan-2-yl-2,3-dihydro-1H-indole (PubChem CID 84712663) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 4-bromo-5-methoxy-2-propan-2-yl-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name4-bromo-5-methoxy-2-propan-2-yl-2,3-dihydro-1H-indole
PubChem CID84712663
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name4-bromo-5-methoxy-2-propan-2-yl-2,3-dihydro-1H-indole
SMILESCOc1ccc2c(c1Br)CC(C(C)C)N2
InChIInChI=1S/C12H16BrNO/c1-7(2)10-6-8-9(14-10)4-5-11(15-3)12(8)13/h4-5,7,10,14H,6H2,1-3H3
InChIKeyJNUOGKYQTGHZPX-UHFFFAOYSA-N
XLogP3.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methoxy-2-propan-2-yl-2,3-dihydro-1H-indole?
The IUPAC name of 4-bromo-5-methoxy-2-propan-2-yl-2,3-dihydro-1H-indole (CID 84712663) is 4-bromo-5-methoxy-2-propan-2-yl-2,3-dihydro-1H-indole.
What is the SMILES notation for 4-bromo-5-methoxy-2-propan-2-yl-2,3-dihydro-1H-indole?
The canonical SMILES for 4-bromo-5-methoxy-2-propan-2-yl-2,3-dihydro-1H-indole is COc1ccc2c(c1Br)CC(C(C)C)N2.
What is the InChIKey of 4-bromo-5-methoxy-2-propan-2-yl-2,3-dihydro-1H-indole?
The InChIKey is JNUOGKYQTGHZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-7(2)10-6-8-9(14-10)4-5-11(15-3)12(8)13/h4-5,7,10,14H,6H2,1-3H3.
What are the key properties of 4-bromo-5-methoxy-2-propan-2-yl-2,3-dihydro-1H-indole?
4-bromo-5-methoxy-2-propan-2-yl-2,3-dihydro-1H-indole has a molecular weight of 270.17 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methoxy-2-propan-2-yl-2,3-dihydro-1H-indole is sourced from PubChem (CID 84712663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).