(2R,3aR)-2-ethenyl-2-methyl-3-methylidene-4,5,6,7-tetrahydro-3aH-indole

C12H17N — CID 131972031

IUPAC(2R,3aR)-2-ethenyl-2-methyl-3-methylidene-4,5,6,7-tetrahydro-3aH-indole
SMILESC=C[C@@]1(C)N=C2CCCC[C@@H]2C1=C
InChIInChI=1S/C12H17N/c1-4-12(3)9(2)10-7-5-6-8-11(10)13-12/h4,10H,1-2,5-8H2,3H3/t10-,12-/m1/s1
InChIKeyHQQRPXNUHAMBLS-ZYHUDNBSSA-N
MW175.27 g/mol
LogP3.13
Rot. Bonds1

About (2R,3aR)-2-ethenyl-2-methyl-3-methylidene-4,5,6,7-tetrahydro-3aH-indole

(2R,3aR)-2-ethenyl-2-methyl-3-methylidene-4,5,6,7-tetrahydro-3aH-indole (PubChem CID 131972031) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is (2R,3aR)-2-ethenyl-2-methyl-3-methylidene-4,5,6,7-tetrahydro-3aH-indole.

Molecular Properties

Compound Name(2R,3aR)-2-ethenyl-2-methyl-3-methylidene-4,5,6,7-tetrahydro-3aH-indole
PubChem CID131972031
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name(2R,3aR)-2-ethenyl-2-methyl-3-methylidene-4,5,6,7-tetrahydro-3aH-indole
SMILESC=C[C@@]1(C)N=C2CCCC[C@@H]2C1=C
InChIInChI=1S/C12H17N/c1-4-12(3)9(2)10-7-5-6-8-11(10)13-12/h4,10H,1-2,5-8H2,3H3/t10-,12-/m1/s1
InChIKeyHQQRPXNUHAMBLS-ZYHUDNBSSA-N
XLogP3.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR)-2-ethenyl-2-methyl-3-methylidene-4,5,6,7-tetrahydro-3aH-indole?
The IUPAC name of (2R,3aR)-2-ethenyl-2-methyl-3-methylidene-4,5,6,7-tetrahydro-3aH-indole (CID 131972031) is (2R,3aR)-2-ethenyl-2-methyl-3-methylidene-4,5,6,7-tetrahydro-3aH-indole.
What is the SMILES notation for (2R,3aR)-2-ethenyl-2-methyl-3-methylidene-4,5,6,7-tetrahydro-3aH-indole?
The canonical SMILES for (2R,3aR)-2-ethenyl-2-methyl-3-methylidene-4,5,6,7-tetrahydro-3aH-indole is C=C[C@@]1(C)N=C2CCCC[C@@H]2C1=C.
What is the InChIKey of (2R,3aR)-2-ethenyl-2-methyl-3-methylidene-4,5,6,7-tetrahydro-3aH-indole?
The InChIKey is HQQRPXNUHAMBLS-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H17N/c1-4-12(3)9(2)10-7-5-6-8-11(10)13-12/h4,10H,1-2,5-8H2,3H3/t10-,12-/m1/s1.
What are the key properties of (2R,3aR)-2-ethenyl-2-methyl-3-methylidene-4,5,6,7-tetrahydro-3aH-indole?
(2R,3aR)-2-ethenyl-2-methyl-3-methylidene-4,5,6,7-tetrahydro-3aH-indole has a molecular weight of 175.27 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR)-2-ethenyl-2-methyl-3-methylidene-4,5,6,7-tetrahydro-3aH-indole is sourced from PubChem (CID 131972031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).