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

C15H19N — CID 10059274

IUPAC(3aR,9bS)-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESC=CCN1CC[C@H]2c3ccccc3CC[C@H]21
InChIInChI=1S/C15H19N/c1-2-10-16-11-9-14-13-6-4-3-5-12(13)7-8-15(14)16/h2-6,14-15H,1,7-11H2/t14-,15+/m0/s1
InChIKeyKJAVUVIRTPBAPJ-LSDHHAIUSA-N
MW213.32 g/mol
LogP2.98
Rot. Bonds2

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

(3aR,9bS)-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 10059274) has the molecular formula C15H19N and a molecular weight of 213.32 g/mol. Its IUPAC name is (3aR,9bS)-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aR,9bS)-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID10059274
Molecular FormulaC15H19N
Molecular Weight213.32 g/mol
Exact Mass213.15
IUPAC Name(3aR,9bS)-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESC=CCN1CC[C@H]2c3ccccc3CC[C@H]21
InChIInChI=1S/C15H19N/c1-2-10-16-11-9-14-13-6-4-3-5-12(13)7-8-15(14)16/h2-6,14-15H,1,7-11H2/t14-,15+/m0/s1
InChIKeyKJAVUVIRTPBAPJ-LSDHHAIUSA-N
XLogP2.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

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1-Phenyl-3-dimethylamino-1,2,3,4-tetrahydronaphthalene
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(2S,4S)-N,N-dimethyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine
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N,N-dimethyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine
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CID 121360
(+)-cis-H2-PAT
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CID 10263314

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aR,9bS)-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 10059274) is (3aR,9bS)-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aR,9bS)-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aR,9bS)-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is C=CCN1CC[C@H]2c3ccccc3CC[C@H]21.
What is the InChIKey of (3aR,9bS)-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is KJAVUVIRTPBAPJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H19N/c1-2-10-16-11-9-14-13-6-4-3-5-12(13)7-8-15(14)16/h2-6,14-15H,1,7-11H2/t14-,15+/m0/s1.
What are the key properties of (3aR,9bS)-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aR,9bS)-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 213.32 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 10059274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).