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

C31H40B2N2O4 — CID 138981274

IUPAC1-methyl-3-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCn1cc(Cc2cn(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc23)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C31H40B2N2O4/c1-28(2)29(3,4)37-32(36-28)22-11-13-26-24(16-22)20(18-34(26)9)15-21-19-35(10)27-14-12-23(17-25(21)27)33-38-30(5,6)31(7,8)39-33/h11-14,16-19H,15H2,1-10H3
InChIKeyRQSMYNFFTLZGFP-UHFFFAOYSA-N
MW526.30 g/mol
LogP4.86
Rot. Bonds4

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

1-methyl-3-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 138981274) has the molecular formula C31H40B2N2O4 and a molecular weight of 526.30 g/mol. Its IUPAC name is 1-methyl-3-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name1-methyl-3-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID138981274
Molecular FormulaC31H40B2N2O4
Molecular Weight526.30 g/mol
Exact Mass526.32
IUPAC Name1-methyl-3-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCn1cc(Cc2cn(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc23)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C31H40B2N2O4/c1-28(2)29(3,4)37-32(36-28)22-11-13-26-24(16-22)20(18-34(26)9)15-21-19-35(10)27-14-12-23(17-25(21)27)33-38-30(5,6)31(7,8)39-33/h11-14,16-19H,15H2,1-10H3
InChIKeyRQSMYNFFTLZGFP-UHFFFAOYSA-N
XLogP4.86
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.30
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole with MolForge

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Related Compounds

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1-Methyl-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-butyl]-1H-indole
CID 10474937
1-octyl-3-(pyrrolidin-1-ylmethyl)-5-m-tolyl-1H-indole
CID 49783394
1-Pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole
CID 52948379
3-(1H-indol-2-ylmethyl)-1-methylindole
CID 118709595
1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 16217778
3,3'-(2-pyridinylmethylene)bis(1-methyl-1H-indole)
CID 2948951
1-Butyl-3-[(1-butylindol-1-ium-3-ylidene)-(1-butylindol-3-yl)methyl]indole;methanesulfonate
CID 52942421
1-Hexyl-3-[(1-hexylindol-1-ium-3-ylidene)-(1-hexylindol-3-yl)methyl]indole;methanesulfonate
CID 52942423
1-Ethyl-3-[(1-ethylindol-1-ium-3-ylidene)-(1-ethylindol-3-yl)methyl]indole;methanesulfonate
CID 52942542

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 1-methyl-3-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 138981274) is 1-methyl-3-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 1-methyl-3-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 1-methyl-3-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is Cn1cc(Cc2cn(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cc23)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of 1-methyl-3-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is RQSMYNFFTLZGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40B2N2O4/c1-28(2)29(3,4)37-32(36-28)22-11-13-26-24(16-22)20(18-34(26)9)15-21-19-35(10)27-14-12-23(17-25(21)27)33-38-30(5,6)31(7,8)39-33/h11-14,16-19H,15H2,1-10H3.
What are the key properties of 1-methyl-3-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
1-methyl-3-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 526.30 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 138981274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).