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

C15H19BrFN — CID 10335665

IUPAC(3aR,9bS)-9-bromo-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESFCCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIInChI=1S/C15H19BrFN/c16-13-4-1-3-11-5-6-14-12(15(11)13)7-10-18(14)9-2-8-17/h1,3-4,12,14H,2,5-10H2/t12-,14-/m1/s1
InChIKeyRZBVNNAVUAHSRN-TZMCWYRMSA-N
MW312.23 g/mol
LogP3.91
Rot. Bonds3

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

(3aR,9bS)-9-bromo-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 10335665) has the molecular formula C15H19BrFN and a molecular weight of 312.23 g/mol. Its IUPAC name is (3aR,9bS)-9-bromo-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aR,9bS)-9-bromo-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID10335665
Molecular FormulaC15H19BrFN
Molecular Weight312.23 g/mol
Exact Mass311.07
IUPAC Name(3aR,9bS)-9-bromo-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESFCCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIInChI=1S/C15H19BrFN/c16-13-4-1-3-11-5-6-14-12(15(11)13)7-10-18(14)9-2-8-17/h1,3-4,12,14H,2,5-10H2/t12-,14-/m1/s1
InChIKeyRZBVNNAVUAHSRN-TZMCWYRMSA-N
XLogP3.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aR,9bS)-9-bromo-3-(3-fluoropropyl)-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-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
8-Bromo-2-dipropylamino-1,2,3,4-tetrahydronaphthalene
CID 14529564
1-(8-Bromo-1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidine
CID 18331749
(3aR,9bS)-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 10082956

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-9-bromo-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aR,9bS)-9-bromo-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 10335665) is (3aR,9bS)-9-bromo-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aR,9bS)-9-bromo-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aR,9bS)-9-bromo-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is FCCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21.
What is the InChIKey of (3aR,9bS)-9-bromo-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is RZBVNNAVUAHSRN-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H19BrFN/c16-13-4-1-3-11-5-6-14-12(15(11)13)7-10-18(14)9-2-8-17/h1,3-4,12,14H,2,5-10H2/t12-,14-/m1/s1.
What are the key properties of (3aR,9bS)-9-bromo-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aR,9bS)-9-bromo-3-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 312.23 g/mol, XLogP of 3.91, 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-(3-fluoropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 10335665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).