1-pentyl-2,3,3a,4-tetrahydroindole

C13H21N — CID 70577483

IUPAC1-pentyl-2,3,3a,4-tetrahydroindole
SMILESCCCCCN1CCC2CC=CC=C21
InChIInChI=1S/C13H21N/c1-2-3-6-10-14-11-9-12-7-4-5-8-13(12)14/h4-5,8,12H,2-3,6-7,9-11H2,1H3
InChIKeyCVVDAMWPQAPNPB-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.34
Rot. Bonds4

About 1-pentyl-2,3,3a,4-tetrahydroindole

1-pentyl-2,3,3a,4-tetrahydroindole (PubChem CID 70577483) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 1-pentyl-2,3,3a,4-tetrahydroindole.

Molecular Properties

Compound Name1-pentyl-2,3,3a,4-tetrahydroindole
PubChem CID70577483
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name1-pentyl-2,3,3a,4-tetrahydroindole
SMILESCCCCCN1CCC2CC=CC=C21
InChIInChI=1S/C13H21N/c1-2-3-6-10-14-11-9-12-7-4-5-8-13(12)14/h4-5,8,12H,2-3,6-7,9-11H2,1H3
InChIKeyCVVDAMWPQAPNPB-UHFFFAOYSA-N
XLogP3.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
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 1-pentyl-2,3,3a,4-tetrahydroindole?
The IUPAC name of 1-pentyl-2,3,3a,4-tetrahydroindole (CID 70577483) is 1-pentyl-2,3,3a,4-tetrahydroindole.
What is the SMILES notation for 1-pentyl-2,3,3a,4-tetrahydroindole?
The canonical SMILES for 1-pentyl-2,3,3a,4-tetrahydroindole is CCCCCN1CCC2CC=CC=C21.
What is the InChIKey of 1-pentyl-2,3,3a,4-tetrahydroindole?
The InChIKey is CVVDAMWPQAPNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-2-3-6-10-14-11-9-12-7-4-5-8-13(12)14/h4-5,8,12H,2-3,6-7,9-11H2,1H3.
What are the key properties of 1-pentyl-2,3,3a,4-tetrahydroindole?
1-pentyl-2,3,3a,4-tetrahydroindole has a molecular weight of 191.32 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-2,3,3a,4-tetrahydroindole is sourced from PubChem (CID 70577483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).