1-hepta-1,3,5-trien-2-yl-3,7a-dimethyl-3,3a,4,5-tetrahydro-2H-indole

C17H25N — CID 123578497

IUPAC1-hepta-1,3,5-trien-2-yl-3,7a-dimethyl-3,3a,4,5-tetrahydro-2H-indole
SMILESC=C(C=CC=CC)N1CC(C)C2CCC=CC21C
InChIInChI=1S/C17H25N/c1-5-6-7-10-15(3)18-13-14(2)16-11-8-9-12-17(16,18)4/h5-7,9-10,12,14,16H,3,8,11,13H2,1-2,4H3
InChIKeyYQTCCYNFBJRCFT-UHFFFAOYSA-N
MW243.39 g/mol
LogP4.31
Rot. Bonds3

About 1-hepta-1,3,5-trien-2-yl-3,7a-dimethyl-3,3a,4,5-tetrahydro-2H-indole

1-hepta-1,3,5-trien-2-yl-3,7a-dimethyl-3,3a,4,5-tetrahydro-2H-indole (PubChem CID 123578497) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 1-hepta-1,3,5-trien-2-yl-3,7a-dimethyl-3,3a,4,5-tetrahydro-2H-indole.

Molecular Properties

Compound Name1-hepta-1,3,5-trien-2-yl-3,7a-dimethyl-3,3a,4,5-tetrahydro-2H-indole
PubChem CID123578497
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name1-hepta-1,3,5-trien-2-yl-3,7a-dimethyl-3,3a,4,5-tetrahydro-2H-indole
SMILESC=C(C=CC=CC)N1CC(C)C2CCC=CC21C
InChIInChI=1S/C17H25N/c1-5-6-7-10-15(3)18-13-14(2)16-11-8-9-12-17(16,18)4/h5-7,9-10,12,14,16H,3,8,11,13H2,1-2,4H3
InChIKeyYQTCCYNFBJRCFT-UHFFFAOYSA-N
XLogP4.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hepta-1,3,5-trien-2-yl-3,7a-dimethyl-3,3a,4,5-tetrahydro-2H-indole?
The IUPAC name of 1-hepta-1,3,5-trien-2-yl-3,7a-dimethyl-3,3a,4,5-tetrahydro-2H-indole (CID 123578497) is 1-hepta-1,3,5-trien-2-yl-3,7a-dimethyl-3,3a,4,5-tetrahydro-2H-indole.
What is the SMILES notation for 1-hepta-1,3,5-trien-2-yl-3,7a-dimethyl-3,3a,4,5-tetrahydro-2H-indole?
The canonical SMILES for 1-hepta-1,3,5-trien-2-yl-3,7a-dimethyl-3,3a,4,5-tetrahydro-2H-indole is C=C(C=CC=CC)N1CC(C)C2CCC=CC21C.
What is the InChIKey of 1-hepta-1,3,5-trien-2-yl-3,7a-dimethyl-3,3a,4,5-tetrahydro-2H-indole?
The InChIKey is YQTCCYNFBJRCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N/c1-5-6-7-10-15(3)18-13-14(2)16-11-8-9-12-17(16,18)4/h5-7,9-10,12,14,16H,3,8,11,13H2,1-2,4H3.
What are the key properties of 1-hepta-1,3,5-trien-2-yl-3,7a-dimethyl-3,3a,4,5-tetrahydro-2H-indole?
1-hepta-1,3,5-trien-2-yl-3,7a-dimethyl-3,3a,4,5-tetrahydro-2H-indole has a molecular weight of 243.39 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hepta-1,3,5-trien-2-yl-3,7a-dimethyl-3,3a,4,5-tetrahydro-2H-indole is sourced from PubChem (CID 123578497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).