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

C20H25NO — CID 10938999

IUPAC(4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one
SMILESCCCCCCCC1=C(C)C(=O)C=C2C1=N[C@@H]1C=CC=C[C@H]21
InChIInChI=1S/C20H25NO/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/h8-9,11-13,16,18H,3-7,10H2,1-2H3/t16-,18-/m1/s1
InChIKeyUPANRQYGQZVGAX-SJLPKXTDSA-N
MW295.43 g/mol
LogP4.74
Rot. Bonds6

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

(4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one (PubChem CID 10938999) has the molecular formula C20H25NO and a molecular weight of 295.43 g/mol. Its IUPAC name is (4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one.

Molecular Properties

Compound Name(4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one
PubChem CID10938999
Molecular FormulaC20H25NO
Molecular Weight295.43 g/mol
Exact Mass295.19
IUPAC Name(4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one
SMILESCCCCCCCC1=C(C)C(=O)C=C2C1=N[C@@H]1C=CC=C[C@H]21
InChIInChI=1S/C20H25NO/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/h8-9,11-13,16,18H,3-7,10H2,1-2H3/t16-,18-/m1/s1
InChIKeyUPANRQYGQZVGAX-SJLPKXTDSA-N
XLogP4.74
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 54.74
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': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

(4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron
CID 10938998
4b,8a-Dihydro-carbazole-3-one
CID 15182293
(4bS,8aS)-2-methyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron
CID 135047933
(4bS,8aS)-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one;carbon monoxide;iron
CID 135047961
1-[4-[[1-methyl-6-(3-methylcyclohex-2-en-1-yl)-3,4,4a,5-tetrahydro-2H-benzo[7]annulen-2-yl]imino]cyclohex-2-en-1-yl]propan-1-one
CID 91567738
5-methyl-4-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2-propan-2-ylcyclohexa-2,5-dien-1-one
CID 146175595
(4Z)-5-methyl-4-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methylidene]-2-propan-2-ylcyclohexa-2,5-dien-1-one
CID 146175601
(4Z)-2-methyl-4-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methylidene]-5-propan-2-ylcyclohexa-2,5-dien-1-one
CID 146175627
1-(2-acetylcyclohexa-1,3-dien-1-yl)-2-(5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-2-yl)ethanone
CID 167279757
(4bS,8aS)-2-methyl-4b,8a-dihydrocarbazol-3-one
CID 135047934
(4bS,8aS)-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one
CID 135047962
(4bS,8aR)-7-methoxy-1,2,4-trimethyl-4b,8a-dihydrocarbazol-3-one
CID 135047984

Frequently Asked Questions

What is the IUPAC name of (4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one?
The IUPAC name of (4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one (CID 10938999) is (4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one.
What is the SMILES notation for (4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one?
The canonical SMILES for (4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one is CCCCCCCC1=C(C)C(=O)C=C2C1=N[C@@H]1C=CC=C[C@H]21.
What is the InChIKey of (4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one?
The InChIKey is UPANRQYGQZVGAX-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H25NO/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/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?
(4bR,8aR)-1-heptyl-2-methyl-4b,8a-dihydrocarbazol-3-one has a molecular weight of 295.43 g/mol, XLogP of 4.74, 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 is sourced from PubChem (CID 10938999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).