(9aS)-1,3,3-trimethyl-9a-phenyl-2,4,4a,9-tetrahydro-1H-carbazole

C21H25N — CID 166447110

IUPAC(9aS)-1,3,3-trimethyl-9a-phenyl-2,4,4a,9-tetrahydro-1H-carbazole
SMILESCC1CC(C)(C)CC2c3ccccc3N[C@@]12c1ccccc1
InChIInChI=1S/C21H25N/c1-15-13-20(2,3)14-18-17-11-7-8-12-19(17)22-21(15,18)16-9-5-4-6-10-16/h4-12,15,18,22H,13-14H2,1-3H3/t15?,18?,21-/m1/s1
InChIKeyMGIRIWUYDIOXID-ZYKWQNGHSA-N
MW291.44 g/mol
LogP5.55
Rot. Bonds1

About (9aS)-1,3,3-trimethyl-9a-phenyl-2,4,4a,9-tetrahydro-1H-carbazole

(9aS)-1,3,3-trimethyl-9a-phenyl-2,4,4a,9-tetrahydro-1H-carbazole (PubChem CID 166447110) has the molecular formula C21H25N and a molecular weight of 291.44 g/mol. Its IUPAC name is (9aS)-1,3,3-trimethyl-9a-phenyl-2,4,4a,9-tetrahydro-1H-carbazole.

Molecular Properties

Compound Name(9aS)-1,3,3-trimethyl-9a-phenyl-2,4,4a,9-tetrahydro-1H-carbazole
PubChem CID166447110
Molecular FormulaC21H25N
Molecular Weight291.44 g/mol
Exact Mass291.20
IUPAC Name(9aS)-1,3,3-trimethyl-9a-phenyl-2,4,4a,9-tetrahydro-1H-carbazole
SMILESCC1CC(C)(C)CC2c3ccccc3N[C@@]12c1ccccc1
InChIInChI=1S/C21H25N/c1-15-13-20(2,3)14-18-17-11-7-8-12-19(17)22-21(15,18)16-9-5-4-6-10-16/h4-12,15,18,22H,13-14H2,1-3H3/t15?,18?,21-/m1/s1
InChIKeyMGIRIWUYDIOXID-ZYKWQNGHSA-N
XLogP5.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.44
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (9aS)-1,3,3-trimethyl-9a-phenyl-2,4,4a,9-tetrahydro-1H-carbazole?
The IUPAC name of (9aS)-1,3,3-trimethyl-9a-phenyl-2,4,4a,9-tetrahydro-1H-carbazole (CID 166447110) is (9aS)-1,3,3-trimethyl-9a-phenyl-2,4,4a,9-tetrahydro-1H-carbazole.
What is the SMILES notation for (9aS)-1,3,3-trimethyl-9a-phenyl-2,4,4a,9-tetrahydro-1H-carbazole?
The canonical SMILES for (9aS)-1,3,3-trimethyl-9a-phenyl-2,4,4a,9-tetrahydro-1H-carbazole is CC1CC(C)(C)CC2c3ccccc3N[C@@]12c1ccccc1.
What is the InChIKey of (9aS)-1,3,3-trimethyl-9a-phenyl-2,4,4a,9-tetrahydro-1H-carbazole?
The InChIKey is MGIRIWUYDIOXID-ZYKWQNGHSA-N. The full InChI is InChI=1S/C21H25N/c1-15-13-20(2,3)14-18-17-11-7-8-12-19(17)22-21(15,18)16-9-5-4-6-10-16/h4-12,15,18,22H,13-14H2,1-3H3/t15?,18?,21-/m1/s1.
What are the key properties of (9aS)-1,3,3-trimethyl-9a-phenyl-2,4,4a,9-tetrahydro-1H-carbazole?
(9aS)-1,3,3-trimethyl-9a-phenyl-2,4,4a,9-tetrahydro-1H-carbazole has a molecular weight of 291.44 g/mol, XLogP of 5.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-1,3,3-trimethyl-9a-phenyl-2,4,4a,9-tetrahydro-1H-carbazole is sourced from PubChem (CID 166447110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).