6-methyl-3-(4-methylphenyl)-1,2,2a,7b-tetrahydrocyclobuta[b]indole

C18H19N — CID 91516076

IUPAC6-methyl-3-(4-methylphenyl)-1,2,2a,7b-tetrahydrocyclobuta[b]indole
SMILESCc1ccc(N2c3ccc(C)cc3C3CCC32)cc1
InChIInChI=1S/C18H19N/c1-12-3-6-14(7-4-12)19-17-10-8-15(17)16-11-13(2)5-9-18(16)19/h3-7,9,11,15,17H,8,10H2,1-2H3
InChIKeyXKERIVOWJMGGDQ-UHFFFAOYSA-N
MW249.36 g/mol
LogP4.70
Rot. Bonds1

About 6-methyl-3-(4-methylphenyl)-1,2,2a,7b-tetrahydrocyclobuta[b]indole

6-methyl-3-(4-methylphenyl)-1,2,2a,7b-tetrahydrocyclobuta[b]indole (PubChem CID 91516076) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is 6-methyl-3-(4-methylphenyl)-1,2,2a,7b-tetrahydrocyclobuta[b]indole.

Molecular Properties

Compound Name6-methyl-3-(4-methylphenyl)-1,2,2a,7b-tetrahydrocyclobuta[b]indole
PubChem CID91516076
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC Name6-methyl-3-(4-methylphenyl)-1,2,2a,7b-tetrahydrocyclobuta[b]indole
SMILESCc1ccc(N2c3ccc(C)cc3C3CCC32)cc1
InChIInChI=1S/C18H19N/c1-12-3-6-14(7-4-12)19-17-10-8-15(17)16-11-13(2)5-9-18(16)19/h3-7,9,11,15,17H,8,10H2,1-2H3
InChIKeyXKERIVOWJMGGDQ-UHFFFAOYSA-N
XLogP4.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(4-methylphenyl)-1,2,2a,7b-tetrahydrocyclobuta[b]indole?
The IUPAC name of 6-methyl-3-(4-methylphenyl)-1,2,2a,7b-tetrahydrocyclobuta[b]indole (CID 91516076) is 6-methyl-3-(4-methylphenyl)-1,2,2a,7b-tetrahydrocyclobuta[b]indole.
What is the SMILES notation for 6-methyl-3-(4-methylphenyl)-1,2,2a,7b-tetrahydrocyclobuta[b]indole?
The canonical SMILES for 6-methyl-3-(4-methylphenyl)-1,2,2a,7b-tetrahydrocyclobuta[b]indole is Cc1ccc(N2c3ccc(C)cc3C3CCC32)cc1.
What is the InChIKey of 6-methyl-3-(4-methylphenyl)-1,2,2a,7b-tetrahydrocyclobuta[b]indole?
The InChIKey is XKERIVOWJMGGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N/c1-12-3-6-14(7-4-12)19-17-10-8-15(17)16-11-13(2)5-9-18(16)19/h3-7,9,11,15,17H,8,10H2,1-2H3.
What are the key properties of 6-methyl-3-(4-methylphenyl)-1,2,2a,7b-tetrahydrocyclobuta[b]indole?
6-methyl-3-(4-methylphenyl)-1,2,2a,7b-tetrahydrocyclobuta[b]indole has a molecular weight of 249.36 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(4-methylphenyl)-1,2,2a,7b-tetrahydrocyclobuta[b]indole is sourced from PubChem (CID 91516076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).