5-methyl-6-(5-methylhexyl)-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[b]indole

C19H35N — CID 146519922

IUPAC5-methyl-6-(5-methylhexyl)-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[b]indole
SMILESCC(C)CCCCC1CCC2C3CCCC3NC2C1C
InChIInChI=1S/C19H35N/c1-13(2)7-4-5-8-15-11-12-17-16-9-6-10-18(16)20-19(17)14(15)3/h13-20H,4-12H2,1-3H3
InChIKeyXZMMZPHBUITZOL-UHFFFAOYSA-N
MW277.50 g/mol
LogP5.01
Rot. Bonds5

About 5-methyl-6-(5-methylhexyl)-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[b]indole

5-methyl-6-(5-methylhexyl)-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[b]indole (PubChem CID 146519922) has the molecular formula C19H35N and a molecular weight of 277.50 g/mol. Its IUPAC name is 5-methyl-6-(5-methylhexyl)-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[b]indole.

Molecular Properties

Compound Name5-methyl-6-(5-methylhexyl)-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[b]indole
PubChem CID146519922
Molecular FormulaC19H35N
Molecular Weight277.50 g/mol
Exact Mass277.28
IUPAC Name5-methyl-6-(5-methylhexyl)-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[b]indole
SMILESCC(C)CCCCC1CCC2C3CCCC3NC2C1C
InChIInChI=1S/C19H35N/c1-13(2)7-4-5-8-15-11-12-17-16-9-6-10-18(16)20-19(17)14(15)3/h13-20H,4-12H2,1-3H3
InChIKeyXZMMZPHBUITZOL-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(5-methylhexyl)-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[b]indole?
The IUPAC name of 5-methyl-6-(5-methylhexyl)-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[b]indole (CID 146519922) is 5-methyl-6-(5-methylhexyl)-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[b]indole.
What is the SMILES notation for 5-methyl-6-(5-methylhexyl)-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[b]indole?
The canonical SMILES for 5-methyl-6-(5-methylhexyl)-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[b]indole is CC(C)CCCCC1CCC2C3CCCC3NC2C1C.
What is the InChIKey of 5-methyl-6-(5-methylhexyl)-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[b]indole?
The InChIKey is XZMMZPHBUITZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N/c1-13(2)7-4-5-8-15-11-12-17-16-9-6-10-18(16)20-19(17)14(15)3/h13-20H,4-12H2,1-3H3.
What are the key properties of 5-methyl-6-(5-methylhexyl)-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[b]indole?
5-methyl-6-(5-methylhexyl)-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[b]indole has a molecular weight of 277.50 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(5-methylhexyl)-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[b]indole is sourced from PubChem (CID 146519922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).