1-heptyl-3-methoxy-2-methyl-9H-carbazole

C21H27NO — CID 3071880

IUPAC1-heptyl-3-methoxy-2-methyl-9H-carbazole
SMILESCCCCCCCc1c(C)c(OC)cc2c1[nH]c1ccccc12
InChIInChI=1S/C21H27NO/c1-4-5-6-7-8-11-16-15(2)20(23-3)14-18-17-12-9-10-13-19(17)22-21(16)18/h9-10,12-14,22H,4-8,11H2,1-3H3
InChIKeyABYVCTWTYWFOAJ-UHFFFAOYSA-N
MW309.45 g/mol
LogP6.15
Rot. Bonds7

About 1-heptyl-3-methoxy-2-methyl-9H-carbazole

1-heptyl-3-methoxy-2-methyl-9H-carbazole (PubChem CID 3071880) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-heptyl-3-methoxy-2-methyl-9H-carbazole.

Molecular Properties

Compound Name1-heptyl-3-methoxy-2-methyl-9H-carbazole
PubChem CID3071880
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name1-heptyl-3-methoxy-2-methyl-9H-carbazole
SMILESCCCCCCCc1c(C)c(OC)cc2c1[nH]c1ccccc12
InChIInChI=1S/C21H27NO/c1-4-5-6-7-8-11-16-15(2)20(23-3)14-18-17-12-9-10-13-19(17)22-21(16)18/h9-10,12-14,22H,4-8,11H2,1-3H3
InChIKeyABYVCTWTYWFOAJ-UHFFFAOYSA-N
XLogP6.15
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-heptyl-3-methoxy-2-methyl-9H-carbazole?
The IUPAC name of 1-heptyl-3-methoxy-2-methyl-9H-carbazole (CID 3071880) is 1-heptyl-3-methoxy-2-methyl-9H-carbazole.
What is the SMILES notation for 1-heptyl-3-methoxy-2-methyl-9H-carbazole?
The canonical SMILES for 1-heptyl-3-methoxy-2-methyl-9H-carbazole is CCCCCCCc1c(C)c(OC)cc2c1[nH]c1ccccc12.
What is the InChIKey of 1-heptyl-3-methoxy-2-methyl-9H-carbazole?
The InChIKey is ABYVCTWTYWFOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-4-5-6-7-8-11-16-15(2)20(23-3)14-18-17-12-9-10-13-19(17)22-21(16)18/h9-10,12-14,22H,4-8,11H2,1-3H3.
What are the key properties of 1-heptyl-3-methoxy-2-methyl-9H-carbazole?
1-heptyl-3-methoxy-2-methyl-9H-carbazole has a molecular weight of 309.45 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-methoxy-2-methyl-9H-carbazole is sourced from PubChem (CID 3071880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).