7-bromo-1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole

C11H12BrNO — CID 84708148

IUPAC7-bromo-1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole
SMILESBrc1ccc2c(c1)NC1CCOCC21
InChIInChI=1S/C11H12BrNO/c12-7-1-2-8-9-6-14-4-3-10(9)13-11(8)5-7/h1-2,5,9-10,13H,3-4,6H2
InChIKeyMGJHBLUNWBBBSG-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.75
Rot. Bonds

About 7-bromo-1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole

7-bromo-1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole (PubChem CID 84708148) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 7-bromo-1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole.

Molecular Properties

Compound Name7-bromo-1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole
PubChem CID84708148
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name7-bromo-1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole
SMILESBrc1ccc2c(c1)NC1CCOCC21
InChIInChI=1S/C11H12BrNO/c12-7-1-2-8-9-6-14-4-3-10(9)13-11(8)5-7/h1-2,5,9-10,13H,3-4,6H2
InChIKeyMGJHBLUNWBBBSG-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-bromo-1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole with MolForge

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Related Compounds

1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole-7-carboxylic acid
CID 84684515
7-bromo-1,2,3,3a,4,8b-hexahydrocyclopenta[b]indole
CID 84700609
6-bromo-3-cyclobutyl-3,4-dihydro-2H-1,4-benzoxazine
CID 116837330
4-(5-bromo-2-chlorophenyl)oxane
CID 172993362
3-(3-bromophenyl)oxolane
CID 66521315
5-bromo-1-[(3R)-oxolan-3-yl]-1H-isoindole
CID 134385534
(4aS,10aR)-8-bromo-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-one
CID 123453666
(3S)-3-(4-bromo-2-fluorophenyl)morpholine
CID 130618619
7-bromo-2,3,3a,5,10,10a-hexahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
CID 79296684
(3R)-3-(4-bromophenyl)oxolane
CID 95731213
N-(2,5-dibromophenyl)oxolan-3-amine
CID 63335357
3-[4-bromo-2-(trifluoromethyl)phenyl]oxane
CID 155896673

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole?
The IUPAC name of 7-bromo-1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole (CID 84708148) is 7-bromo-1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole.
What is the SMILES notation for 7-bromo-1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole?
The canonical SMILES for 7-bromo-1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole is Brc1ccc2c(c1)NC1CCOCC21.
What is the InChIKey of 7-bromo-1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole?
The InChIKey is MGJHBLUNWBBBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c12-7-1-2-8-9-6-14-4-3-10(9)13-11(8)5-7/h1-2,5,9-10,13H,3-4,6H2.
What are the key properties of 7-bromo-1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole?
7-bromo-1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole has a molecular weight of 254.13 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,3,4,4a,5,9b-hexahydropyrano[4,3-b]indole is sourced from PubChem (CID 84708148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).