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

C15H20BrNO — CID 10380664

IUPAC(3aR,9bS)-9-bromo-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCOCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIInChI=1S/C15H20BrNO/c1-18-10-9-17-8-7-12-14(17)6-5-11-3-2-4-13(16)15(11)12/h2-4,12,14H,5-10H2,1H3/t12-,14-/m1/s1
InChIKeyRXNMHOXFFXCXMM-TZMCWYRMSA-N
MW310.24 g/mol
LogP3.20
Rot. Bonds3

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

(3aR,9bS)-9-bromo-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 10380664) has the molecular formula C15H20BrNO and a molecular weight of 310.24 g/mol. Its IUPAC name is (3aR,9bS)-9-bromo-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aR,9bS)-9-bromo-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID10380664
Molecular FormulaC15H20BrNO
Molecular Weight310.24 g/mol
Exact Mass309.07
IUPAC Name(3aR,9bS)-9-bromo-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESCOCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIInChI=1S/C15H20BrNO/c1-18-10-9-17-8-7-12-14(17)6-5-11-3-2-4-13(16)15(11)12/h2-4,12,14H,5-10H2,1H3/t12-,14-/m1/s1
InChIKeyRXNMHOXFFXCXMM-TZMCWYRMSA-N
XLogP3.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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
(3aR,9bS)-7-fluoro-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 142337186
7-Fluoro-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 142337198
(3aR,9bS)-8-fluoro-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 142337246

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-9-bromo-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aR,9bS)-9-bromo-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 10380664) is (3aR,9bS)-9-bromo-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aR,9bS)-9-bromo-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aR,9bS)-9-bromo-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is COCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21.
What is the InChIKey of (3aR,9bS)-9-bromo-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is RXNMHOXFFXCXMM-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-18-10-9-17-8-7-12-14(17)6-5-11-3-2-4-13(16)15(11)12/h2-4,12,14H,5-10H2,1H3/t12-,14-/m1/s1.
What are the key properties of (3aR,9bS)-9-bromo-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aR,9bS)-9-bromo-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 310.24 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-9-bromo-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 10380664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).