(4bS,8aR)-7-methoxy-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one

C16H17NO2 — CID 135047984

IUPAC(4bS,8aR)-7-methoxy-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one
SMILESCOC1=C[C@@H]2N=C3C(C)=C(C)C(=O)C(C)=C3[C@@H]2C=C1
InChIInChI=1S/C16H17NO2/c1-8-9(2)16(18)10(3)14-12-6-5-11(19-4)7-13(12)17-15(8)14/h5-7,12-13H,1-4H3/t12-,13+/m1/s1
InChIKeySHLKCPRHFYGQEW-OLZOCXBDSA-N
MW255.32 g/mol
LogP2.76
Rot. Bonds1

About (4bS,8aR)-7-methoxy-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one

(4bS,8aR)-7-methoxy-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one (PubChem CID 135047984) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (4bS,8aR)-7-methoxy-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one.

Molecular Properties

Compound Name(4bS,8aR)-7-methoxy-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one
PubChem CID135047984
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(4bS,8aR)-7-methoxy-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one
SMILESCOC1=C[C@@H]2N=C3C(C)=C(C)C(=O)C(C)=C3[C@@H]2C=C1
InChIInChI=1S/C16H17NO2/c1-8-9(2)16(18)10(3)14-12-6-5-11(19-4)7-13(12)17-15(8)14/h5-7,12-13H,1-4H3/t12-,13+/m1/s1
InChIKeySHLKCPRHFYGQEW-OLZOCXBDSA-N
XLogP2.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aR)-7-methoxy-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one?
The IUPAC name of (4bS,8aR)-7-methoxy-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one (CID 135047984) is (4bS,8aR)-7-methoxy-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one.
What is the SMILES notation for (4bS,8aR)-7-methoxy-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one?
The canonical SMILES for (4bS,8aR)-7-methoxy-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one is COC1=C[C@@H]2N=C3C(C)=C(C)C(=O)C(C)=C3[C@@H]2C=C1.
What is the InChIKey of (4bS,8aR)-7-methoxy-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one?
The InChIKey is SHLKCPRHFYGQEW-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H17NO2/c1-8-9(2)16(18)10(3)14-12-6-5-11(19-4)7-13(12)17-15(8)14/h5-7,12-13H,1-4H3/t12-,13+/m1/s1.
What are the key properties of (4bS,8aR)-7-methoxy-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one?
(4bS,8aR)-7-methoxy-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one has a molecular weight of 255.32 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aR)-7-methoxy-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one is sourced from PubChem (CID 135047984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).