11-[(2-bromophenyl)methyl]-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole

C25H22BrNO2 — CID 162658065

IUPAC11-[(2-bromophenyl)methyl]-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole
SMILESCOc1ccc2c(c1)c1ccc3c(c1n2Cc1ccccc1Br)C=CC(C)(C)O3
InChIInChI=1S/C25H22BrNO2/c1-25(2)13-12-19-23(29-25)11-9-18-20-14-17(28-3)8-10-22(20)27(24(18)19)15-16-6-4-5-7-21(16)26/h4-14H,15H2,1-3H3
InChIKeyXHZXJQULDVYLLH-UHFFFAOYSA-N
MW448.36 g/mol
LogP6.80
Rot. Bonds3

About 11-[(2-bromophenyl)methyl]-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole

11-[(2-bromophenyl)methyl]-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole (PubChem CID 162658065) has the molecular formula C25H22BrNO2 and a molecular weight of 448.36 g/mol. Its IUPAC name is 11-[(2-bromophenyl)methyl]-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole.

Molecular Properties

Compound Name11-[(2-bromophenyl)methyl]-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole
PubChem CID162658065
Molecular FormulaC25H22BrNO2
Molecular Weight448.36 g/mol
Exact Mass447.08
IUPAC Name11-[(2-bromophenyl)methyl]-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole
SMILESCOc1ccc2c(c1)c1ccc3c(c1n2Cc1ccccc1Br)C=CC(C)(C)O3
InChIInChI=1S/C25H22BrNO2/c1-25(2)13-12-19-23(29-25)11-9-18-20-14-17(28-3)8-10-22(20)27(24(18)19)15-16-6-4-5-7-21(16)26/h4-14H,15H2,1-3H3
InChIKeyXHZXJQULDVYLLH-UHFFFAOYSA-N
XLogP6.80
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-[(2-bromophenyl)methyl]-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole?
The IUPAC name of 11-[(2-bromophenyl)methyl]-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole (CID 162658065) is 11-[(2-bromophenyl)methyl]-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole.
What is the SMILES notation for 11-[(2-bromophenyl)methyl]-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole?
The canonical SMILES for 11-[(2-bromophenyl)methyl]-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole is COc1ccc2c(c1)c1ccc3c(c1n2Cc1ccccc1Br)C=CC(C)(C)O3.
What is the InChIKey of 11-[(2-bromophenyl)methyl]-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole?
The InChIKey is XHZXJQULDVYLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrNO2/c1-25(2)13-12-19-23(29-25)11-9-18-20-14-17(28-3)8-10-22(20)27(24(18)19)15-16-6-4-5-7-21(16)26/h4-14H,15H2,1-3H3.
What are the key properties of 11-[(2-bromophenyl)methyl]-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole?
11-[(2-bromophenyl)methyl]-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole has a molecular weight of 448.36 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2-bromophenyl)methyl]-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole is sourced from PubChem (CID 162658065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).