(3aR,9aR)-8-methoxy-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indole

C16H23NO — CID 54070919

IUPAC(3aR,9aR)-8-methoxy-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indole
SMILESCOc1cccc2c1C[C@H]1NCC[C@]1(C)C2(C)C
InChIInChI=1S/C16H23NO/c1-15(2)12-6-5-7-13(18-4)11(12)10-14-16(15,3)8-9-17-14/h5-7,14,17H,8-10H2,1-4H3/t14-,16+/m1/s1
InChIKeyMGJGVRJBDFQFOP-ZBFHGGJFSA-N
MW245.37 g/mol
LogP2.90
Rot. Bonds1

About (3aR,9aR)-8-methoxy-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indole

(3aR,9aR)-8-methoxy-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indole (PubChem CID 54070919) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (3aR,9aR)-8-methoxy-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indole.

Molecular Properties

Compound Name(3aR,9aR)-8-methoxy-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indole
PubChem CID54070919
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(3aR,9aR)-8-methoxy-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indole
SMILESCOc1cccc2c1C[C@H]1NCC[C@]1(C)C2(C)C
InChIInChI=1S/C16H23NO/c1-15(2)12-6-5-7-13(18-4)11(12)10-14-16(15,3)8-9-17-14/h5-7,14,17H,8-10H2,1-4H3/t14-,16+/m1/s1
InChIKeyMGJGVRJBDFQFOP-ZBFHGGJFSA-N
XLogP2.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-8-methoxy-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indole?
The IUPAC name of (3aR,9aR)-8-methoxy-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indole (CID 54070919) is (3aR,9aR)-8-methoxy-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indole.
What is the SMILES notation for (3aR,9aR)-8-methoxy-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indole?
The canonical SMILES for (3aR,9aR)-8-methoxy-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indole is COc1cccc2c1C[C@H]1NCC[C@]1(C)C2(C)C.
What is the InChIKey of (3aR,9aR)-8-methoxy-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indole?
The InChIKey is MGJGVRJBDFQFOP-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H23NO/c1-15(2)12-6-5-7-13(18-4)11(12)10-14-16(15,3)8-9-17-14/h5-7,14,17H,8-10H2,1-4H3/t14-,16+/m1/s1.
What are the key properties of (3aR,9aR)-8-methoxy-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indole?
(3aR,9aR)-8-methoxy-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indole has a molecular weight of 245.37 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-8-methoxy-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indole is sourced from PubChem (CID 54070919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).