1-methyl-5-[(E)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-yl]indole

C26H32BNO2 — CID 154712134

IUPAC1-methyl-5-[(E)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-yl]indole
SMILESC/C(=C\C(CB1OC(C)(C)C(C)(C)O1)c1ccc2c(ccn2C)c1)c1ccccc1
InChIInChI=1S/C26H32BNO2/c1-19(20-10-8-7-9-11-20)16-23(18-27-29-25(2,3)26(4,5)30-27)21-12-13-24-22(17-21)14-15-28(24)6/h7-17,23H,18H2,1-6H3/b19-16+
InChIKeyBTJCWVAVCMYVTI-KNTRCKAVSA-N
MW401.36 g/mol
LogP6.46
Rot. Bonds5

About 1-methyl-5-[(E)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-yl]indole

1-methyl-5-[(E)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-yl]indole (PubChem CID 154712134) has the molecular formula C26H32BNO2 and a molecular weight of 401.36 g/mol. Its IUPAC name is 1-methyl-5-[(E)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-yl]indole.

Molecular Properties

Compound Name1-methyl-5-[(E)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-yl]indole
PubChem CID154712134
Molecular FormulaC26H32BNO2
Molecular Weight401.36 g/mol
Exact Mass401.25
IUPAC Name1-methyl-5-[(E)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-yl]indole
SMILESC/C(=C\C(CB1OC(C)(C)C(C)(C)O1)c1ccc2c(ccn2C)c1)c1ccccc1
InChIInChI=1S/C26H32BNO2/c1-19(20-10-8-7-9-11-20)16-23(18-27-29-25(2,3)26(4,5)30-27)21-12-13-24-22(17-21)14-15-28(24)6/h7-17,23H,18H2,1-6H3/b19-16+
InChIKeyBTJCWVAVCMYVTI-KNTRCKAVSA-N
XLogP6.46
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.36
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(E)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-yl]indole?
The IUPAC name of 1-methyl-5-[(E)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-yl]indole (CID 154712134) is 1-methyl-5-[(E)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-yl]indole.
What is the SMILES notation for 1-methyl-5-[(E)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-yl]indole?
The canonical SMILES for 1-methyl-5-[(E)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-yl]indole is C/C(=C\C(CB1OC(C)(C)C(C)(C)O1)c1ccc2c(ccn2C)c1)c1ccccc1.
What is the InChIKey of 1-methyl-5-[(E)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-yl]indole?
The InChIKey is BTJCWVAVCMYVTI-KNTRCKAVSA-N. The full InChI is InChI=1S/C26H32BNO2/c1-19(20-10-8-7-9-11-20)16-23(18-27-29-25(2,3)26(4,5)30-27)21-12-13-24-22(17-21)14-15-28(24)6/h7-17,23H,18H2,1-6H3/b19-16+.
What are the key properties of 1-methyl-5-[(E)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-yl]indole?
1-methyl-5-[(E)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-yl]indole has a molecular weight of 401.36 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(E)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-yl]indole is sourced from PubChem (CID 154712134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).