5-[(2E,4E,6E)-3-fluoro-6-methylocta-2,4,6-trien-2-yl]-1,2,3,3-tetramethyl-2H-indole

C21H28FN — CID 20687357

IUPAC5-[(2E,4E,6E)-3-fluoro-6-methylocta-2,4,6-trien-2-yl]-1,2,3,3-tetramethyl-2H-indole
SMILESC/C=C(C)/C=C/C(F)=C(/C)c1ccc2c(c1)C(C)(C)C(C)N2C
InChIInChI=1S/C21H28FN/c1-8-14(2)9-11-19(22)15(3)17-10-12-20-18(13-17)21(5,6)16(4)23(20)7/h8-13,16H,1-7H3/b11-9+,14-8+,19-15+
InChIKeyAUQRKNNNVHQNQF-IBGZXOIESA-N
MW313.46 g/mol
LogP6.03
Rot. Bonds3

About 5-[(2E,4E,6E)-3-fluoro-6-methylocta-2,4,6-trien-2-yl]-1,2,3,3-tetramethyl-2H-indole

5-[(2E,4E,6E)-3-fluoro-6-methylocta-2,4,6-trien-2-yl]-1,2,3,3-tetramethyl-2H-indole (PubChem CID 20687357) has the molecular formula C21H28FN and a molecular weight of 313.46 g/mol. Its IUPAC name is 5-[(2E,4E,6E)-3-fluoro-6-methylocta-2,4,6-trien-2-yl]-1,2,3,3-tetramethyl-2H-indole.

Molecular Properties

Compound Name5-[(2E,4E,6E)-3-fluoro-6-methylocta-2,4,6-trien-2-yl]-1,2,3,3-tetramethyl-2H-indole
PubChem CID20687357
Molecular FormulaC21H28FN
Molecular Weight313.46 g/mol
Exact Mass313.22
IUPAC Name5-[(2E,4E,6E)-3-fluoro-6-methylocta-2,4,6-trien-2-yl]-1,2,3,3-tetramethyl-2H-indole
SMILESC/C=C(C)/C=C/C(F)=C(/C)c1ccc2c(c1)C(C)(C)C(C)N2C
InChIInChI=1S/C21H28FN/c1-8-14(2)9-11-19(22)15(3)17-10-12-20-18(13-17)21(5,6)16(4)23(20)7/h8-13,16H,1-7H3/b11-9+,14-8+,19-15+
InChIKeyAUQRKNNNVHQNQF-IBGZXOIESA-N
XLogP6.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.46
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E,6E)-3-fluoro-6-methylocta-2,4,6-trien-2-yl]-1,2,3,3-tetramethyl-2H-indole?
The IUPAC name of 5-[(2E,4E,6E)-3-fluoro-6-methylocta-2,4,6-trien-2-yl]-1,2,3,3-tetramethyl-2H-indole (CID 20687357) is 5-[(2E,4E,6E)-3-fluoro-6-methylocta-2,4,6-trien-2-yl]-1,2,3,3-tetramethyl-2H-indole.
What is the SMILES notation for 5-[(2E,4E,6E)-3-fluoro-6-methylocta-2,4,6-trien-2-yl]-1,2,3,3-tetramethyl-2H-indole?
The canonical SMILES for 5-[(2E,4E,6E)-3-fluoro-6-methylocta-2,4,6-trien-2-yl]-1,2,3,3-tetramethyl-2H-indole is C/C=C(C)/C=C/C(F)=C(/C)c1ccc2c(c1)C(C)(C)C(C)N2C.
What is the InChIKey of 5-[(2E,4E,6E)-3-fluoro-6-methylocta-2,4,6-trien-2-yl]-1,2,3,3-tetramethyl-2H-indole?
The InChIKey is AUQRKNNNVHQNQF-IBGZXOIESA-N. The full InChI is InChI=1S/C21H28FN/c1-8-14(2)9-11-19(22)15(3)17-10-12-20-18(13-17)21(5,6)16(4)23(20)7/h8-13,16H,1-7H3/b11-9+,14-8+,19-15+.
What are the key properties of 5-[(2E,4E,6E)-3-fluoro-6-methylocta-2,4,6-trien-2-yl]-1,2,3,3-tetramethyl-2H-indole?
5-[(2E,4E,6E)-3-fluoro-6-methylocta-2,4,6-trien-2-yl]-1,2,3,3-tetramethyl-2H-indole has a molecular weight of 313.46 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E,6E)-3-fluoro-6-methylocta-2,4,6-trien-2-yl]-1,2,3,3-tetramethyl-2H-indole is sourced from PubChem (CID 20687357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).