(3aR,9bR)-1-propan-2-ylidene-3-prop-2-enyl-3a,4,5,9b-tetrahydro-2H-benzo[e]indole

C18H23N — CID 139188466

IUPAC(3aR,9bR)-1-propan-2-ylidene-3-prop-2-enyl-3a,4,5,9b-tetrahydro-2H-benzo[e]indole
SMILESC=CCN1CC(=C(C)C)[C@H]2c3ccccc3CC[C@H]21
InChIInChI=1S/C18H23N/c1-4-11-19-12-16(13(2)3)18-15-8-6-5-7-14(15)9-10-17(18)19/h4-8,17-18H,1,9-12H2,2-3H3/t17-,18-/m1/s1
InChIKeyRIEMRDHQGWPCDC-QZTJIDSGSA-N
MW253.39 g/mol
LogP3.92
Rot. Bonds2

About (3aR,9bR)-1-propan-2-ylidene-3-prop-2-enyl-3a,4,5,9b-tetrahydro-2H-benzo[e]indole

(3aR,9bR)-1-propan-2-ylidene-3-prop-2-enyl-3a,4,5,9b-tetrahydro-2H-benzo[e]indole (PubChem CID 139188466) has the molecular formula C18H23N and a molecular weight of 253.39 g/mol. Its IUPAC name is (3aR,9bR)-1-propan-2-ylidene-3-prop-2-enyl-3a,4,5,9b-tetrahydro-2H-benzo[e]indole.

Molecular Properties

Compound Name(3aR,9bR)-1-propan-2-ylidene-3-prop-2-enyl-3a,4,5,9b-tetrahydro-2H-benzo[e]indole
PubChem CID139188466
Molecular FormulaC18H23N
Molecular Weight253.39 g/mol
Exact Mass253.18
IUPAC Name(3aR,9bR)-1-propan-2-ylidene-3-prop-2-enyl-3a,4,5,9b-tetrahydro-2H-benzo[e]indole
SMILESC=CCN1CC(=C(C)C)[C@H]2c3ccccc3CC[C@H]21
InChIInChI=1S/C18H23N/c1-4-11-19-12-16(13(2)3)18-15-8-6-5-7-14(15)9-10-17(18)19/h4-8,17-18H,1,9-12H2,2-3H3/t17-,18-/m1/s1
InChIKeyRIEMRDHQGWPCDC-QZTJIDSGSA-N
XLogP3.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enyl-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
CID 46933099
2-ethenyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 168728590
(3aR,9bS)-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-ol
CID 14944884
1-ethynyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline
CID 56588985
2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 56833326
(4aS,10bR)-3-prop-2-enyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
CID 67942351
(2aR,8bR)-8-methoxy-2-prop-2-enyl-2a,3,4,8b-tetrahydro-1H-naphtho[2,1-b]azete
CID 10059714
ethane;2-ethyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 145337942
N-methyl-N-(2-methylprop-2-enyl)-2,3-dihydro-1H-inden-1-amine
CID 134049939
(2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol
CID 21224017
2-methyl-4-prop-2-enyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-7-ol
CID 67930034
(3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 10332035

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-1-propan-2-ylidene-3-prop-2-enyl-3a,4,5,9b-tetrahydro-2H-benzo[e]indole?
The IUPAC name of (3aR,9bR)-1-propan-2-ylidene-3-prop-2-enyl-3a,4,5,9b-tetrahydro-2H-benzo[e]indole (CID 139188466) is (3aR,9bR)-1-propan-2-ylidene-3-prop-2-enyl-3a,4,5,9b-tetrahydro-2H-benzo[e]indole.
What is the SMILES notation for (3aR,9bR)-1-propan-2-ylidene-3-prop-2-enyl-3a,4,5,9b-tetrahydro-2H-benzo[e]indole?
The canonical SMILES for (3aR,9bR)-1-propan-2-ylidene-3-prop-2-enyl-3a,4,5,9b-tetrahydro-2H-benzo[e]indole is C=CCN1CC(=C(C)C)[C@H]2c3ccccc3CC[C@H]21.
What is the InChIKey of (3aR,9bR)-1-propan-2-ylidene-3-prop-2-enyl-3a,4,5,9b-tetrahydro-2H-benzo[e]indole?
The InChIKey is RIEMRDHQGWPCDC-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H23N/c1-4-11-19-12-16(13(2)3)18-15-8-6-5-7-14(15)9-10-17(18)19/h4-8,17-18H,1,9-12H2,2-3H3/t17-,18-/m1/s1.
What are the key properties of (3aR,9bR)-1-propan-2-ylidene-3-prop-2-enyl-3a,4,5,9b-tetrahydro-2H-benzo[e]indole?
(3aR,9bR)-1-propan-2-ylidene-3-prop-2-enyl-3a,4,5,9b-tetrahydro-2H-benzo[e]indole has a molecular weight of 253.39 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-1-propan-2-ylidene-3-prop-2-enyl-3a,4,5,9b-tetrahydro-2H-benzo[e]indole is sourced from PubChem (CID 139188466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).