(4aS)-3-methyl-2,4a,4b,8a,9,9a-hexahydro-1H-carbazole

C13H17N — CID 66828383

IUPAC(4aS)-3-methyl-2,4a,4b,8a,9,9a-hexahydro-1H-carbazole
SMILESCC1=C[C@@H]2C(CC1)NC1C=CC=CC12
InChIInChI=1S/C13H17N/c1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h2-5,8,10-14H,6-7H2,1H3/t10?,11-,12?,13?/m0/s1
InChIKeyJPLSKWMLECVGFB-ZNOXQBFJSA-N
MW187.29 g/mol
LogP2.43
Rot. Bonds

About (4aS)-3-methyl-2,4a,4b,8a,9,9a-hexahydro-1H-carbazole

(4aS)-3-methyl-2,4a,4b,8a,9,9a-hexahydro-1H-carbazole (PubChem CID 66828383) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is (4aS)-3-methyl-2,4a,4b,8a,9,9a-hexahydro-1H-carbazole.

Molecular Properties

Compound Name(4aS)-3-methyl-2,4a,4b,8a,9,9a-hexahydro-1H-carbazole
PubChem CID66828383
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name(4aS)-3-methyl-2,4a,4b,8a,9,9a-hexahydro-1H-carbazole
SMILESCC1=C[C@@H]2C(CC1)NC1C=CC=CC12
InChIInChI=1S/C13H17N/c1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h2-5,8,10-14H,6-7H2,1H3/t10?,11-,12?,13?/m0/s1
InChIKeyJPLSKWMLECVGFB-ZNOXQBFJSA-N
XLogP2.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS)-3-methyl-2,4a,4b,8a,9,9a-hexahydro-1H-carbazole?
The IUPAC name of (4aS)-3-methyl-2,4a,4b,8a,9,9a-hexahydro-1H-carbazole (CID 66828383) is (4aS)-3-methyl-2,4a,4b,8a,9,9a-hexahydro-1H-carbazole.
What is the SMILES notation for (4aS)-3-methyl-2,4a,4b,8a,9,9a-hexahydro-1H-carbazole?
The canonical SMILES for (4aS)-3-methyl-2,4a,4b,8a,9,9a-hexahydro-1H-carbazole is CC1=C[C@@H]2C(CC1)NC1C=CC=CC12.
What is the InChIKey of (4aS)-3-methyl-2,4a,4b,8a,9,9a-hexahydro-1H-carbazole?
The InChIKey is JPLSKWMLECVGFB-ZNOXQBFJSA-N. The full InChI is InChI=1S/C13H17N/c1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h2-5,8,10-14H,6-7H2,1H3/t10?,11-,12?,13?/m0/s1.
What are the key properties of (4aS)-3-methyl-2,4a,4b,8a,9,9a-hexahydro-1H-carbazole?
(4aS)-3-methyl-2,4a,4b,8a,9,9a-hexahydro-1H-carbazole has a molecular weight of 187.29 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-3-methyl-2,4a,4b,8a,9,9a-hexahydro-1H-carbazole is sourced from PubChem (CID 66828383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).