1-[3-indol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole

C28H27BN2O2 — CID 142724457

IUPAC1-[3-indol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole
SMILESCC1(C)OB(c2cc(-n3ccc4ccccc43)cc(-n3ccc4ccccc43)c2)OC1(C)C
InChIInChI=1S/C28H27BN2O2/c1-27(2)28(3,4)33-29(32-27)22-17-23(30-15-13-20-9-5-7-11-25(20)30)19-24(18-22)31-16-14-21-10-6-8-12-26(21)31/h5-19H,1-4H3
InChIKeyNHYLDYMSBGRZRI-UHFFFAOYSA-N
MW434.35 g/mol
LogP5.87
Rot. Bonds3

About 1-[3-indol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole

1-[3-indol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole (PubChem CID 142724457) has the molecular formula C28H27BN2O2 and a molecular weight of 434.35 g/mol. Its IUPAC name is 1-[3-indol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole.

Molecular Properties

Compound Name1-[3-indol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole
PubChem CID142724457
Molecular FormulaC28H27BN2O2
Molecular Weight434.35 g/mol
Exact Mass434.22
IUPAC Name1-[3-indol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole
SMILESCC1(C)OB(c2cc(-n3ccc4ccccc43)cc(-n3ccc4ccccc43)c2)OC1(C)C
InChIInChI=1S/C28H27BN2O2/c1-27(2)28(3,4)33-29(32-27)22-17-23(30-15-13-20-9-5-7-11-25(20)30)19-24(18-22)31-16-14-21-10-6-8-12-26(21)31/h5-19H,1-4H3
InChIKeyNHYLDYMSBGRZRI-UHFFFAOYSA-N
XLogP5.87
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.35
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-indol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole?
The IUPAC name of 1-[3-indol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole (CID 142724457) is 1-[3-indol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole.
What is the SMILES notation for 1-[3-indol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole?
The canonical SMILES for 1-[3-indol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole is CC1(C)OB(c2cc(-n3ccc4ccccc43)cc(-n3ccc4ccccc43)c2)OC1(C)C.
What is the InChIKey of 1-[3-indol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole?
The InChIKey is NHYLDYMSBGRZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BN2O2/c1-27(2)28(3,4)33-29(32-27)22-17-23(30-15-13-20-9-5-7-11-25(20)30)19-24(18-22)31-16-14-21-10-6-8-12-26(21)31/h5-19H,1-4H3.
What are the key properties of 1-[3-indol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole?
1-[3-indol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole has a molecular weight of 434.35 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-indol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indole is sourced from PubChem (CID 142724457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).