(4bS,8aS)-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron

C18H15FeNO4 — CID 135047961

IUPAC(4bS,8aS)-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron
SMILESCC1=C(C)C2=N[C@H]3C=CC=C[C@H]3C2=C(C)C1=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C15H15NO.3CO.Fe/c1-8-9(2)15(17)10(3)13-11-6-4-5-7-12(11)16-14(8)13;3*1-2;/h4-7,11-12H,1-3H3;;;;/t11-,12+;;;;/m1..../s1
InChIKeyGHOWULHYXBPGAQ-PWAPIHSDSA-N
MW365.17 g/mol
LogP2.67
Rot. Bonds

About (4bS,8aS)-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron

(4bS,8aS)-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron (PubChem CID 135047961) has the molecular formula C18H15FeNO4 and a molecular weight of 365.17 g/mol. Its IUPAC name is (4bS,8aS)-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron.

Molecular Properties

Compound Name(4bS,8aS)-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron
PubChem CID135047961
Molecular FormulaC18H15FeNO4
Molecular Weight365.17 g/mol
Exact Mass365.04
IUPAC Name(4bS,8aS)-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron
SMILESCC1=C(C)C2=N[C@H]3C=CC=C[C@H]3C2=C(C)C1=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C15H15NO.3CO.Fe/c1-8-9(2)15(17)10(3)13-11-6-4-5-7-12(11)16-14(8)13;3*1-2;/h4-7,11-12H,1-3H3;;;;/t11-,12+;;;;/m1..../s1
InChIKeyGHOWULHYXBPGAQ-PWAPIHSDSA-N
XLogP2.67
TPSA89.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aS)-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron?
The IUPAC name of (4bS,8aS)-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron (CID 135047961) is (4bS,8aS)-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron.
What is the SMILES notation for (4bS,8aS)-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron?
The canonical SMILES for (4bS,8aS)-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron is CC1=C(C)C2=N[C@H]3C=CC=C[C@H]3C2=C(C)C1=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of (4bS,8aS)-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron?
The InChIKey is GHOWULHYXBPGAQ-PWAPIHSDSA-N. The full InChI is InChI=1S/C15H15NO.3CO.Fe/c1-8-9(2)15(17)10(3)13-11-6-4-5-7-12(11)16-14(8)13;3*1-2;/h4-7,11-12H,1-3H3;;;;/t11-,12+;;;;/m1..../s1.
What are the key properties of (4bS,8aS)-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron?
(4bS,8aS)-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron has a molecular weight of 365.17 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS)-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron is sourced from PubChem (CID 135047961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).