(3aS,9bR)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;hydrobromide

C12H16BrN — CID 52943936

IUPAC(3aS,9bR)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;hydrobromide
SMILESBr.c1ccc2c(c1)CC[C@@H]1NCC[C@H]21
InChIInChI=1S/C12H15N.BrH/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;/h1-4,11-13H,5-8H2;1H/t11-,12+;/m1./s1
InChIKeyBGEHIRLULSANGV-LYCTWNKOSA-N
MW254.17 g/mol
LogP2.66
Rot. Bonds

About (3aS,9bR)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;hydrobromide

(3aS,9bR)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;hydrobromide (PubChem CID 52943936) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is (3aS,9bR)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;hydrobromide.

Molecular Properties

Compound Name(3aS,9bR)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;hydrobromide
PubChem CID52943936
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name(3aS,9bR)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;hydrobromide
SMILESBr.c1ccc2c(c1)CC[C@@H]1NCC[C@H]21
InChIInChI=1S/C12H15N.BrH/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;/h1-4,11-13H,5-8H2;1H/t11-,12+;/m1./s1
InChIKeyBGEHIRLULSANGV-LYCTWNKOSA-N
XLogP2.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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(2S,4R)-N-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine
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CID 2734053
3-(Naphthalen-1-yl)pyrrolidine
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CID 21566581
(1-Allyl-1,2,3,4-tetrahydro-naphthalen-2-yl)-propyl-amine
CID 10398940
N-Methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 15657209
(4aR,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline
CID 44354723
N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine hydrochloride
CID 13579645
N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine hydrochloride
CID 18331742

Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;hydrobromide?
The IUPAC name of (3aS,9bR)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;hydrobromide (CID 52943936) is (3aS,9bR)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;hydrobromide.
What is the SMILES notation for (3aS,9bR)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;hydrobromide?
The canonical SMILES for (3aS,9bR)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;hydrobromide is Br.c1ccc2c(c1)CC[C@@H]1NCC[C@H]21.
What is the InChIKey of (3aS,9bR)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;hydrobromide?
The InChIKey is BGEHIRLULSANGV-LYCTWNKOSA-N. The full InChI is InChI=1S/C12H15N.BrH/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;/h1-4,11-13H,5-8H2;1H/t11-,12+;/m1./s1.
What are the key properties of (3aS,9bR)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;hydrobromide?
(3aS,9bR)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;hydrobromide has a molecular weight of 254.17 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;hydrobromide is sourced from PubChem (CID 52943936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).