(8aS,9aR)-9-methyl-1,2,3,4,5,6,7,8,8a,9a-decahydrocarbazole

C13H21N — CID 14003986

IUPAC(8aS,9aR)-9-methyl-1,2,3,4,5,6,7,8,8a,9a-decahydrocarbazole
SMILESCN1[C@@H]2CCCCC2=C2CCCC[C@@H]21
InChIInChI=1S/C13H21N/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14/h12-13H,2-9H2,1H3/t12-,13+
InChIKeyYNNSMGGPAPOCRC-BETUJISGSA-N
MW191.32 g/mol
LogP3.11
Rot. Bonds

About (8aS,9aR)-9-methyl-1,2,3,4,5,6,7,8,8a,9a-decahydrocarbazole

(8aS,9aR)-9-methyl-1,2,3,4,5,6,7,8,8a,9a-decahydrocarbazole (PubChem CID 14003986) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is (8aS,9aR)-9-methyl-1,2,3,4,5,6,7,8,8a,9a-decahydrocarbazole.

Molecular Properties

Compound Name(8aS,9aR)-9-methyl-1,2,3,4,5,6,7,8,8a,9a-decahydrocarbazole
PubChem CID14003986
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name(8aS,9aR)-9-methyl-1,2,3,4,5,6,7,8,8a,9a-decahydrocarbazole
SMILESCN1[C@@H]2CCCCC2=C2CCCC[C@@H]21
InChIInChI=1S/C13H21N/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14/h12-13H,2-9H2,1H3/t12-,13+
InChIKeyYNNSMGGPAPOCRC-BETUJISGSA-N
XLogP3.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 21796427
2,3,4,5,6,7,8,8a,9,9a-Decahydro-9-methyl-1H-carbazole
CID 14003985
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CID 89670020
6,7,8-Trimethyl-1,2,3,5,6,8a-hexahydroindolizine
CID 89670110
7,8-Dimethyl-1,2,3,5,6,8a-hexahydroindolizine
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Frequently Asked Questions

What is the IUPAC name of (8aS,9aR)-9-methyl-1,2,3,4,5,6,7,8,8a,9a-decahydrocarbazole?
The IUPAC name of (8aS,9aR)-9-methyl-1,2,3,4,5,6,7,8,8a,9a-decahydrocarbazole (CID 14003986) is (8aS,9aR)-9-methyl-1,2,3,4,5,6,7,8,8a,9a-decahydrocarbazole.
What is the SMILES notation for (8aS,9aR)-9-methyl-1,2,3,4,5,6,7,8,8a,9a-decahydrocarbazole?
The canonical SMILES for (8aS,9aR)-9-methyl-1,2,3,4,5,6,7,8,8a,9a-decahydrocarbazole is CN1[C@@H]2CCCCC2=C2CCCC[C@@H]21.
What is the InChIKey of (8aS,9aR)-9-methyl-1,2,3,4,5,6,7,8,8a,9a-decahydrocarbazole?
The InChIKey is YNNSMGGPAPOCRC-BETUJISGSA-N. The full InChI is InChI=1S/C13H21N/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14/h12-13H,2-9H2,1H3/t12-,13+.
What are the key properties of (8aS,9aR)-9-methyl-1,2,3,4,5,6,7,8,8a,9a-decahydrocarbazole?
(8aS,9aR)-9-methyl-1,2,3,4,5,6,7,8,8a,9a-decahydrocarbazole has a molecular weight of 191.32 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,9aR)-9-methyl-1,2,3,4,5,6,7,8,8a,9a-decahydrocarbazole is sourced from PubChem (CID 14003986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).