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

C16H20BrN — CID 10357784

IUPAC(3aR,9bS)-9-bromo-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESBrc1cccc2c1[C@@H]1CCN(CC3CC3)[C@@H]1CC2
InChIInChI=1S/C16H20BrN/c17-14-3-1-2-12-6-7-15-13(16(12)14)8-9-18(15)10-11-4-5-11/h1-3,11,13,15H,4-10H2/t13-,15-/m1/s1
InChIKeyHSTCPLNDACKSGT-UKRRQHHQSA-N
MW306.25 g/mol
LogP3.96
Rot. Bonds2

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

(3aR,9bS)-9-bromo-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 10357784) has the molecular formula C16H20BrN and a molecular weight of 306.25 g/mol. Its IUPAC name is (3aR,9bS)-9-bromo-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aR,9bS)-9-bromo-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID10357784
Molecular FormulaC16H20BrN
Molecular Weight306.25 g/mol
Exact Mass305.08
IUPAC Name(3aR,9bS)-9-bromo-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESBrc1cccc2c1[C@@H]1CCN(CC3CC3)[C@@H]1CC2
InChIInChI=1S/C16H20BrN/c17-14-3-1-2-12-6-7-15-13(16(12)14)8-9-18(15)10-11-4-5-11/h1-3,11,13,15H,4-10H2/t13-,15-/m1/s1
InChIKeyHSTCPLNDACKSGT-UKRRQHHQSA-N
XLogP3.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aR,9bS)-9-bromo-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[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-(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
8-Bromo-2-dipropylamino-1,2,3,4-tetrahydronaphthalene
CID 14529564
WO2023288027, Cmpd 3a(2R,4R)
CID 90329587
WO2023288027, Cmpd 3a(2S,4S)
CID 166638656

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-9-bromo-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aR,9bS)-9-bromo-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 10357784) is (3aR,9bS)-9-bromo-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aR,9bS)-9-bromo-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aR,9bS)-9-bromo-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is Brc1cccc2c1[C@@H]1CCN(CC3CC3)[C@@H]1CC2.
What is the InChIKey of (3aR,9bS)-9-bromo-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is HSTCPLNDACKSGT-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H20BrN/c17-14-3-1-2-12-6-7-15-13(16(12)14)8-9-18(15)10-11-4-5-11/h1-3,11,13,15H,4-10H2/t13-,15-/m1/s1.
What are the key properties of (3aR,9bS)-9-bromo-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aR,9bS)-9-bromo-3-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 306.25 g/mol, XLogP of 3.96, 2 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-(cyclopropylmethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 10357784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).