(4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron

C23H25FeNO4 — CID 10938998

IUPAC(4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron
SMILESCCCCCCCC1=C(C)C(=O)C=C2C1=N[C@@H]1C=CC=C[C@H]21.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C20H25NO.3CO.Fe/c1-3-4-5-6-7-10-15-14(2)19(22)13-17-16-11-8-9-12-18(16)21-20(15)17;3*1-2;/h8-9,11-13,16,18H,3-7,10H2,1-2H3;;;;/t16-,18-;;;;/m1..../s1
InChIKeyYADZZGFHBIERHR-NBWQZYPOSA-N
MW435.30 g/mol
LogP4.62
Rot. Bonds6

About (4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron

(4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron (PubChem CID 10938998) has the molecular formula C23H25FeNO4 and a molecular weight of 435.30 g/mol. Its IUPAC name is (4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron.

Molecular Properties

Compound Name(4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron
PubChem CID10938998
Molecular FormulaC23H25FeNO4
Molecular Weight435.30 g/mol
Exact Mass435.11
IUPAC Name(4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron
SMILESCCCCCCCC1=C(C)C(=O)C=C2C1=N[C@@H]1C=CC=C[C@H]21.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C20H25NO.3CO.Fe/c1-3-4-5-6-7-10-15-14(2)19(22)13-17-16-11-8-9-12-18(16)21-20(15)17;3*1-2;/h8-9,11-13,16,18H,3-7,10H2,1-2H3;;;;/t16-,18-;;;;/m1..../s1
InChIKeyYADZZGFHBIERHR-NBWQZYPOSA-N
XLogP4.62
TPSA89.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron?
The IUPAC name of (4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron (CID 10938998) is (4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron.
What is the SMILES notation for (4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron?
The canonical SMILES for (4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron is CCCCCCCC1=C(C)C(=O)C=C2C1=N[C@@H]1C=CC=C[C@H]21.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of (4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron?
The InChIKey is YADZZGFHBIERHR-NBWQZYPOSA-N. The full InChI is InChI=1S/C20H25NO.3CO.Fe/c1-3-4-5-6-7-10-15-14(2)19(22)13-17-16-11-8-9-12-18(16)21-20(15)17;3*1-2;/h8-9,11-13,16,18H,3-7,10H2,1-2H3;;;;/t16-,18-;;;;/m1..../s1.
What are the key properties of (4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron?
(4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron has a molecular weight of 435.30 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron is sourced from PubChem (CID 10938998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).