(4aS,12bS)-11-tert-butyl-1,2,3,4,4a,5,6,7-octahydrobenzo[d]carbazole

C20H27N — CID 10660490

IUPAC(4aS,12bS)-11-tert-butyl-1,2,3,4,4a,5,6,7-octahydrobenzo[d]carbazole
SMILESCC(C)(C)c1ccc2c(c1)[C@]13CCCC[C@H]1CCCC3=N2
InChIInChI=1S/C20H27N/c1-19(2,3)15-10-11-17-16(13-15)20-12-5-4-7-14(20)8-6-9-18(20)21-17/h10-11,13-14H,4-9,12H2,1-3H3/t14-,20-/m0/s1
InChIKeyTWXVDKIAALUZTM-XOBRGWDASA-N
MW281.44 g/mol
LogP5.68
Rot. Bonds

About (4aS,12bS)-11-tert-butyl-1,2,3,4,4a,5,6,7-octahydrobenzo[d]carbazole

(4aS,12bS)-11-tert-butyl-1,2,3,4,4a,5,6,7-octahydrobenzo[d]carbazole (PubChem CID 10660490) has the molecular formula C20H27N and a molecular weight of 281.44 g/mol. Its IUPAC name is (4aS,12bS)-11-tert-butyl-1,2,3,4,4a,5,6,7-octahydrobenzo[d]carbazole.

Molecular Properties

Compound Name(4aS,12bS)-11-tert-butyl-1,2,3,4,4a,5,6,7-octahydrobenzo[d]carbazole
PubChem CID10660490
Molecular FormulaC20H27N
Molecular Weight281.44 g/mol
Exact Mass281.21
IUPAC Name(4aS,12bS)-11-tert-butyl-1,2,3,4,4a,5,6,7-octahydrobenzo[d]carbazole
SMILESCC(C)(C)c1ccc2c(c1)[C@]13CCCC[C@H]1CCCC3=N2
InChIInChI=1S/C20H27N/c1-19(2,3)15-10-11-17-16(13-15)20-12-5-4-7-14(20)8-6-9-18(20)21-17/h10-11,13-14H,4-9,12H2,1-3H3/t14-,20-/m0/s1
InChIKeyTWXVDKIAALUZTM-XOBRGWDASA-N
XLogP5.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.44
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,12bS)-11-tert-butyl-1,2,3,4,4a,5,6,7-octahydrobenzo[d]carbazole?
The IUPAC name of (4aS,12bS)-11-tert-butyl-1,2,3,4,4a,5,6,7-octahydrobenzo[d]carbazole (CID 10660490) is (4aS,12bS)-11-tert-butyl-1,2,3,4,4a,5,6,7-octahydrobenzo[d]carbazole.
What is the SMILES notation for (4aS,12bS)-11-tert-butyl-1,2,3,4,4a,5,6,7-octahydrobenzo[d]carbazole?
The canonical SMILES for (4aS,12bS)-11-tert-butyl-1,2,3,4,4a,5,6,7-octahydrobenzo[d]carbazole is CC(C)(C)c1ccc2c(c1)[C@]13CCCC[C@H]1CCCC3=N2.
What is the InChIKey of (4aS,12bS)-11-tert-butyl-1,2,3,4,4a,5,6,7-octahydrobenzo[d]carbazole?
The InChIKey is TWXVDKIAALUZTM-XOBRGWDASA-N. The full InChI is InChI=1S/C20H27N/c1-19(2,3)15-10-11-17-16(13-15)20-12-5-4-7-14(20)8-6-9-18(20)21-17/h10-11,13-14H,4-9,12H2,1-3H3/t14-,20-/m0/s1.
What are the key properties of (4aS,12bS)-11-tert-butyl-1,2,3,4,4a,5,6,7-octahydrobenzo[d]carbazole?
(4aS,12bS)-11-tert-butyl-1,2,3,4,4a,5,6,7-octahydrobenzo[d]carbazole has a molecular weight of 281.44 g/mol, XLogP of 5.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12bS)-11-tert-butyl-1,2,3,4,4a,5,6,7-octahydrobenzo[d]carbazole is sourced from PubChem (CID 10660490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).