2-[(2E,4Z,6E)-6-(cyclopropylmethoxy)octa-2,4,6-trien-2-yl]-5-(2,4-difluorophenyl)-3H-indole

C26H25F2NO — CID 142247037

IUPAC2-[(2E,4Z,6E)-6-(cyclopropylmethoxy)octa-2,4,6-trien-2-yl]-5-(2,4-difluorophenyl)-3H-indole
SMILESC/C=C(\C=C/C=C(\C)C1=Nc2ccc(-c3ccc(F)cc3F)cc2C1)OCC1CC1
InChIInChI=1S/C26H25F2NO/c1-3-22(30-16-18-7-8-18)6-4-5-17(2)26-14-20-13-19(9-12-25(20)29-26)23-11-10-21(27)15-24(23)28/h3-6,9-13,15,18H,7-8,14,16H2,1-2H3/b6-4-,17-5+,22-3+
InChIKeyYCBWRTMOCHPVLG-AVTLVLNHSA-N
MW405.49 g/mol
LogP7.09
Rot. Bonds7

About 2-[(2E,4Z,6E)-6-(cyclopropylmethoxy)octa-2,4,6-trien-2-yl]-5-(2,4-difluorophenyl)-3H-indole

2-[(2E,4Z,6E)-6-(cyclopropylmethoxy)octa-2,4,6-trien-2-yl]-5-(2,4-difluorophenyl)-3H-indole (PubChem CID 142247037) has the molecular formula C26H25F2NO and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-[(2E,4Z,6E)-6-(cyclopropylmethoxy)octa-2,4,6-trien-2-yl]-5-(2,4-difluorophenyl)-3H-indole.

Molecular Properties

Compound Name2-[(2E,4Z,6E)-6-(cyclopropylmethoxy)octa-2,4,6-trien-2-yl]-5-(2,4-difluorophenyl)-3H-indole
PubChem CID142247037
Molecular FormulaC26H25F2NO
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name2-[(2E,4Z,6E)-6-(cyclopropylmethoxy)octa-2,4,6-trien-2-yl]-5-(2,4-difluorophenyl)-3H-indole
SMILESC/C=C(\C=C/C=C(\C)C1=Nc2ccc(-c3ccc(F)cc3F)cc2C1)OCC1CC1
InChIInChI=1S/C26H25F2NO/c1-3-22(30-16-18-7-8-18)6-4-5-17(2)26-14-20-13-19(9-12-25(20)29-26)23-11-10-21(27)15-24(23)28/h3-6,9-13,15,18H,7-8,14,16H2,1-2H3/b6-4-,17-5+,22-3+
InChIKeyYCBWRTMOCHPVLG-AVTLVLNHSA-N
XLogP7.09
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z,6E)-6-(cyclopropylmethoxy)octa-2,4,6-trien-2-yl]-5-(2,4-difluorophenyl)-3H-indole?
The IUPAC name of 2-[(2E,4Z,6E)-6-(cyclopropylmethoxy)octa-2,4,6-trien-2-yl]-5-(2,4-difluorophenyl)-3H-indole (CID 142247037) is 2-[(2E,4Z,6E)-6-(cyclopropylmethoxy)octa-2,4,6-trien-2-yl]-5-(2,4-difluorophenyl)-3H-indole.
What is the SMILES notation for 2-[(2E,4Z,6E)-6-(cyclopropylmethoxy)octa-2,4,6-trien-2-yl]-5-(2,4-difluorophenyl)-3H-indole?
The canonical SMILES for 2-[(2E,4Z,6E)-6-(cyclopropylmethoxy)octa-2,4,6-trien-2-yl]-5-(2,4-difluorophenyl)-3H-indole is C/C=C(\C=C/C=C(\C)C1=Nc2ccc(-c3ccc(F)cc3F)cc2C1)OCC1CC1.
What is the InChIKey of 2-[(2E,4Z,6E)-6-(cyclopropylmethoxy)octa-2,4,6-trien-2-yl]-5-(2,4-difluorophenyl)-3H-indole?
The InChIKey is YCBWRTMOCHPVLG-AVTLVLNHSA-N. The full InChI is InChI=1S/C26H25F2NO/c1-3-22(30-16-18-7-8-18)6-4-5-17(2)26-14-20-13-19(9-12-25(20)29-26)23-11-10-21(27)15-24(23)28/h3-6,9-13,15,18H,7-8,14,16H2,1-2H3/b6-4-,17-5+,22-3+.
What are the key properties of 2-[(2E,4Z,6E)-6-(cyclopropylmethoxy)octa-2,4,6-trien-2-yl]-5-(2,4-difluorophenyl)-3H-indole?
2-[(2E,4Z,6E)-6-(cyclopropylmethoxy)octa-2,4,6-trien-2-yl]-5-(2,4-difluorophenyl)-3H-indole has a molecular weight of 405.49 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z,6E)-6-(cyclopropylmethoxy)octa-2,4,6-trien-2-yl]-5-(2,4-difluorophenyl)-3H-indole is sourced from PubChem (CID 142247037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).