4-bromo-8-methoxy-9b-methyl-1,2,4,5-tetrahydrobenzo[e]indole

C14H16BrNO — CID 23330793

IUPAC4-bromo-8-methoxy-9b-methyl-1,2,4,5-tetrahydrobenzo[e]indole
SMILESCOc1ccc2c(c1)C1(C)CCN=C1C(Br)C2
InChIInChI=1S/C14H16BrNO/c1-14-5-6-16-13(14)12(15)7-9-3-4-10(17-2)8-11(9)14/h3-4,8,12H,5-7H2,1-2H3
InChIKeyNEAZWEXIVUVMDE-UHFFFAOYSA-N
MW294.19 g/mol
LogP3.12
Rot. Bonds1

About 4-bromo-8-methoxy-9b-methyl-1,2,4,5-tetrahydrobenzo[e]indole

4-bromo-8-methoxy-9b-methyl-1,2,4,5-tetrahydrobenzo[e]indole (PubChem CID 23330793) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is 4-bromo-8-methoxy-9b-methyl-1,2,4,5-tetrahydrobenzo[e]indole.

Molecular Properties

Compound Name4-bromo-8-methoxy-9b-methyl-1,2,4,5-tetrahydrobenzo[e]indole
PubChem CID23330793
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name4-bromo-8-methoxy-9b-methyl-1,2,4,5-tetrahydrobenzo[e]indole
SMILESCOc1ccc2c(c1)C1(C)CCN=C1C(Br)C2
InChIInChI=1S/C14H16BrNO/c1-14-5-6-16-13(14)12(15)7-9-3-4-10(17-2)8-11(9)14/h3-4,8,12H,5-7H2,1-2H3
InChIKeyNEAZWEXIVUVMDE-UHFFFAOYSA-N
XLogP3.12
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-N,N,3,3-tetramethyl-1,2-dihydroinden-2-amine;hydrochloride
CID 70557198
(1S,9R,13E)-4-methoxy-13-(methoxymethylidene)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 118507305
2-bromo-6-methoxy-4,4-dimethyl-2,3-dihydronaphthalen-1-one
CID 44726409
(1R,14S)-4-methoxy-N,N,1-trimethyltricyclo[7.4.1.02,7]tetradeca-2(7),3,5,11-tetraen-14-amine;hydrochloride
CID 90679409
(13E)-4-methoxy-1,10-dimethyl-13-propylidene-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 90153444
(1S,9R)-4-methoxy-1,10-dimethyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 45097545
(1R,2S,3S)-3-ethyl-7-methoxy-N,1-dimethyl-1-propyl-3,4-dihydro-2H-naphthalen-2-amine
CID 167018873
(1R,9S)-13-methoxy-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene
CID 15628560
(4bR,8aS,9S)-N-ethyl-3-methoxy-N,4b-dimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine
CID 155632379
(1R,2S,3S)-1-butyl-3-ethyl-7-methoxy-N,N,1-trimethyl-3,4-dihydro-2H-naphthalen-2-amine
CID 167018874
6-methoxy-3,3-dimethyl-1,2-dihydroindene
CID 22152285
5-methoxy-2-methyl-1,3-dihydroinden-2-amine
CID 84717968

Frequently Asked Questions

What is the IUPAC name of 4-bromo-8-methoxy-9b-methyl-1,2,4,5-tetrahydrobenzo[e]indole?
The IUPAC name of 4-bromo-8-methoxy-9b-methyl-1,2,4,5-tetrahydrobenzo[e]indole (CID 23330793) is 4-bromo-8-methoxy-9b-methyl-1,2,4,5-tetrahydrobenzo[e]indole.
What is the SMILES notation for 4-bromo-8-methoxy-9b-methyl-1,2,4,5-tetrahydrobenzo[e]indole?
The canonical SMILES for 4-bromo-8-methoxy-9b-methyl-1,2,4,5-tetrahydrobenzo[e]indole is COc1ccc2c(c1)C1(C)CCN=C1C(Br)C2.
What is the InChIKey of 4-bromo-8-methoxy-9b-methyl-1,2,4,5-tetrahydrobenzo[e]indole?
The InChIKey is NEAZWEXIVUVMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-14-5-6-16-13(14)12(15)7-9-3-4-10(17-2)8-11(9)14/h3-4,8,12H,5-7H2,1-2H3.
What are the key properties of 4-bromo-8-methoxy-9b-methyl-1,2,4,5-tetrahydrobenzo[e]indole?
4-bromo-8-methoxy-9b-methyl-1,2,4,5-tetrahydrobenzo[e]indole has a molecular weight of 294.19 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-8-methoxy-9b-methyl-1,2,4,5-tetrahydrobenzo[e]indole is sourced from PubChem (CID 23330793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).