(3aR,9bS)-9-bromo-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole

C14H18BrN — CID 10423762

IUPAC(3aR,9bS)-9-bromo-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIInChI=1S/C14H18BrN/c1-2-16-9-8-11-13(16)7-6-10-4-3-5-12(15)14(10)11/h3-5,11,13H,2,6-9H2,1H3/t11-,13-/m1/s1
InChIKeyVEWQTYIHSDLEIL-DGCLKSJQSA-N
MW280.21 g/mol
LogP3.57
Rot. Bonds1

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

(3aR,9bS)-9-bromo-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 10423762) has the molecular formula C14H18BrN and a molecular weight of 280.21 g/mol. Its IUPAC name is (3aR,9bS)-9-bromo-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aR,9bS)-9-bromo-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID10423762
Molecular FormulaC14H18BrN
Molecular Weight280.21 g/mol
Exact Mass279.06
IUPAC Name(3aR,9bS)-9-bromo-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIInChI=1S/C14H18BrN/c1-2-16-9-8-11-13(16)7-6-10-4-3-5-12(15)14(10)11/h3-5,11,13H,2,6-9H2,1H3/t11-,13-/m1/s1
InChIKeyVEWQTYIHSDLEIL-DGCLKSJQSA-N
XLogP3.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

(3aR,9bS)-3-Allyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10059274
(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,9bR)-3-Allyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10353170
(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)-3-Propyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10420841
(3aR,9bS)-9-Bromo-3-but-3-enyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10425232

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-9-bromo-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aR,9bS)-9-bromo-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 10423762) is (3aR,9bS)-9-bromo-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aR,9bS)-9-bromo-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aR,9bS)-9-bromo-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is CCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21.
What is the InChIKey of (3aR,9bS)-9-bromo-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is VEWQTYIHSDLEIL-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H18BrN/c1-2-16-9-8-11-13(16)7-6-10-4-3-5-12(15)14(10)11/h3-5,11,13H,2,6-9H2,1H3/t11-,13-/m1/s1.
What are the key properties of (3aR,9bS)-9-bromo-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aR,9bS)-9-bromo-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 280.21 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-9-bromo-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 10423762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).