(3aR,9bS)-9-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole

C12H14BrN — CID 10705938

IUPAC(3aR,9bS)-9-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
SMILESBrc1cccc2c1[C@@H]1CCN[C@@H]1CC2
InChIInChI=1S/C12H14BrN/c13-10-3-1-2-8-4-5-11-9(12(8)10)6-7-14-11/h1-3,9,11,14H,4-7H2/t9-,11-/m1/s1
InChIKeyDNMOHHOTQUXHNB-MWLCHTKSSA-N
MW252.15 g/mol
LogP2.84
Rot. Bonds

About (3aR,9bS)-9-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole

(3aR,9bS)-9-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole (PubChem CID 10705938) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is (3aR,9bS)-9-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole.

Molecular Properties

Compound Name(3aR,9bS)-9-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
PubChem CID10705938
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name(3aR,9bS)-9-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
SMILESBrc1cccc2c1[C@@H]1CCN[C@@H]1CC2
InChIInChI=1S/C12H14BrN/c13-10-3-1-2-8-4-5-11-9(12(8)10)6-7-14-11/h1-3,9,11,14H,4-7H2/t9-,11-/m1/s1
InChIKeyDNMOHHOTQUXHNB-MWLCHTKSSA-N
XLogP2.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3aR,9bS)-9-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole with MolForge

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Related Compounds

(3aR,9bS)-3-Allyl-9-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10424408
(3aR,9bS)-9-Bromo-3-(3-methyl-but-2-enyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 9973280
(3aR,9bS)-9-Bromo-3-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10061422
(3aR,9bS)-9-Bromo-3-butyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10086570
(3aR,9bS)-9-Bromo-3-(3-fluoro-propyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10335665
(3aR,9bS)-9-Bromo-3-(3-chloro-propyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10336649
(3aR,9bS)-9-Bromo-3-cyclopropylmethyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10357784
(3aR,9bS)-9-Bromo-3-(2-methoxy-ethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10380664
(3aR,9bS)-9-Bromo-3-ethyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10423762
(3aR,9bS)-9-Bromo-3-but-3-enyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10425232
3H-Benz(e)indole, 1,2,3a,4,5,9b-hexahydro-, hydrochloride
CID 208740
(3aS,9bR)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;hydrobromide
CID 52943936

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-9-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole?
The IUPAC name of (3aR,9bS)-9-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole (CID 10705938) is (3aR,9bS)-9-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole.
What is the SMILES notation for (3aR,9bS)-9-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole?
The canonical SMILES for (3aR,9bS)-9-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole is Brc1cccc2c1[C@@H]1CCN[C@@H]1CC2.
What is the InChIKey of (3aR,9bS)-9-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole?
The InChIKey is DNMOHHOTQUXHNB-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H14BrN/c13-10-3-1-2-8-4-5-11-9(12(8)10)6-7-14-11/h1-3,9,11,14H,4-7H2/t9-,11-/m1/s1.
What are the key properties of (3aR,9bS)-9-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole?
(3aR,9bS)-9-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole has a molecular weight of 252.15 g/mol, XLogP of 2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-9-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole is sourced from PubChem (CID 10705938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).