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

C15H19BrClN — CID 10336649

IUPAC(3aR,9bS)-9-bromo-3-(3-chloropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESClCCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIInChI=1S/C15H19BrClN/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
InChIKeyHTRITDVQTYLHKC-TZMCWYRMSA-N
MW328.68 g/mol
LogP4.18
Rot. Bonds3

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

(3aR,9bS)-9-bromo-3-(3-chloropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 10336649) has the molecular formula C15H19BrClN and a molecular weight of 328.68 g/mol. Its IUPAC name is (3aR,9bS)-9-bromo-3-(3-chloropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aR,9bS)-9-bromo-3-(3-chloropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID10336649
Molecular FormulaC15H19BrClN
Molecular Weight328.68 g/mol
Exact Mass327.04
IUPAC Name(3aR,9bS)-9-bromo-3-(3-chloropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESClCCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIInChI=1S/C15H19BrClN/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
InChIKeyHTRITDVQTYLHKC-TZMCWYRMSA-N
XLogP4.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.68
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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-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
1-(8-Bromo-1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidine
CID 18331749
(3aR,9bS)-9-bromo-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 10705938
(3aR,9bS)-9-bromo-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 10851303

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-9-bromo-3-(3-chloropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aR,9bS)-9-bromo-3-(3-chloropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 10336649) is (3aR,9bS)-9-bromo-3-(3-chloropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aR,9bS)-9-bromo-3-(3-chloropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aR,9bS)-9-bromo-3-(3-chloropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is ClCCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21.
What is the InChIKey of (3aR,9bS)-9-bromo-3-(3-chloropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is HTRITDVQTYLHKC-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H19BrClN/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-chloropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aR,9bS)-9-bromo-3-(3-chloropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 328.68 g/mol, XLogP of 4.18, 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-chloropropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 10336649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).