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

C16H20BrN — CID 10425232

IUPAC(3aR,9bS)-9-bromo-3-but-3-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESC=CCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIInChI=1S/C16H20BrN/c1-2-3-10-18-11-9-13-15(18)8-7-12-5-4-6-14(17)16(12)13/h2,4-6,13,15H,1,3,7-11H2/t13-,15-/m1/s1
InChIKeyFPHSAPRRIZSVDD-UKRRQHHQSA-N
MW306.25 g/mol
LogP4.13
Rot. Bonds3

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

(3aR,9bS)-9-bromo-3-but-3-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 10425232) has the molecular formula C16H20BrN and a molecular weight of 306.25 g/mol. Its IUPAC name is (3aR,9bS)-9-bromo-3-but-3-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aR,9bS)-9-bromo-3-but-3-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID10425232
Molecular FormulaC16H20BrN
Molecular Weight306.25 g/mol
Exact Mass305.08
IUPAC Name(3aR,9bS)-9-bromo-3-but-3-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESC=CCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIInChI=1S/C16H20BrN/c1-2-3-10-18-11-9-13-15(18)8-7-12-5-4-6-14(17)16(12)13/h2,4-6,13,15H,1,3,7-11H2/t13-,15-/m1/s1
InChIKeyFPHSAPRRIZSVDD-UKRRQHHQSA-N
XLogP4.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3aR,9bS)-9-bromo-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 10061422
(3aR,9bS)-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-ol
CID 14944884
10-bromo-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline
CID 57127290
(3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 10332035
(3aR,9bS)-9-bromo-3-[[2-(phenylmethoxymethyl)phenyl]methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 67698814
(3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
CID 67720360
1-chloroethyl (3aR,9bS)-9-bromo-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carboxylate
CID 10808363
(2aR,8bR)-8-methoxy-2-prop-2-enyl-2a,3,4,8b-tetrahydro-1H-naphtho[2,1-b]azete
CID 10059714
(3aR,9bS)-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-9-carboxamide
CID 11777934
[(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride
CID 24836199
(1S)-7-bromo-2,3-dihydro-1H-inden-1-ol
CID 129246818
(3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
CID 67720463

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-9-bromo-3-but-3-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aR,9bS)-9-bromo-3-but-3-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 10425232) is (3aR,9bS)-9-bromo-3-but-3-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aR,9bS)-9-bromo-3-but-3-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aR,9bS)-9-bromo-3-but-3-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is C=CCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21.
What is the InChIKey of (3aR,9bS)-9-bromo-3-but-3-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is FPHSAPRRIZSVDD-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H20BrN/c1-2-3-10-18-11-9-13-15(18)8-7-12-5-4-6-14(17)16(12)13/h2,4-6,13,15H,1,3,7-11H2/t13-,15-/m1/s1.
What are the key properties of (3aR,9bS)-9-bromo-3-but-3-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aR,9bS)-9-bromo-3-but-3-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 306.25 g/mol, XLogP of 4.13, 3 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-but-3-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 10425232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).