1-methyl-6-[(2R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]indole

C38H52B2N2O4 — CID 139148338

IUPAC1-methyl-6-[(2R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]indole
SMILESC=C[C@@H](CB1OC(C)(C)C(C)(C)O1)c1ccc2ccn(C)c2c1.C=C[C@@H](CB1OC(C)(C)C(C)(C)O1)c1ccc2ccn(C)c2c1
InChIInChI=1S/2C19H26BNO2/c2*1-7-14(13-20-22-18(2,3)19(4,5)23-20)16-9-8-15-10-11-21(6)17(15)12-16/h2*7-12,14H,1,13H2,2-6H3/t2*14-/m00/s1
InChIKeyWPSWGKSQPRANKK-DXZWIFNPSA-N
MW622.47 g/mol
LogP9.08
Rot. Bonds8

About 1-methyl-6-[(2R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]indole

1-methyl-6-[(2R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]indole (PubChem CID 139148338) has the molecular formula C38H52B2N2O4 and a molecular weight of 622.47 g/mol. Its IUPAC name is 1-methyl-6-[(2R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]indole.

Molecular Properties

Compound Name1-methyl-6-[(2R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]indole
PubChem CID139148338
Molecular FormulaC38H52B2N2O4
Molecular Weight622.47 g/mol
Exact Mass622.41
IUPAC Name1-methyl-6-[(2R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]indole
SMILESC=C[C@@H](CB1OC(C)(C)C(C)(C)O1)c1ccc2ccn(C)c2c1.C=C[C@@H](CB1OC(C)(C)C(C)(C)O1)c1ccc2ccn(C)c2c1
InChIInChI=1S/2C19H26BNO2/c2*1-7-14(13-20-22-18(2,3)19(4,5)23-20)16-9-8-15-10-11-21(6)17(15)12-16/h2*7-12,14H,1,13H2,2-6H3/t2*14-/m00/s1
InChIKeyWPSWGKSQPRANKK-DXZWIFNPSA-N
XLogP9.08
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.47
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole
CID 52948379
1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 16217778
Mls002639025
CID 230289
1-Methyl-3-[(1-methylindol-3-yl)methyl]indole
CID 9878666
9-n-Octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 11318555
9-Phenyl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 12177223
1-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 23058003
9-(Heptadecan-9-yl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 51341870
9-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 56924967
1-Benzyl-5-(4,4,5,5-tetramethyl-(1,3,2)dioxaborolan-2-yl)-1H-indole
CID 58374760
9-(2-Ethylhexyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 68026140
9-Ethyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-9H-carbazole
CID 71306544

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[(2R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]indole?
The IUPAC name of 1-methyl-6-[(2R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]indole (CID 139148338) is 1-methyl-6-[(2R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]indole.
What is the SMILES notation for 1-methyl-6-[(2R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]indole?
The canonical SMILES for 1-methyl-6-[(2R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]indole is C=C[C@@H](CB1OC(C)(C)C(C)(C)O1)c1ccc2ccn(C)c2c1.C=C[C@@H](CB1OC(C)(C)C(C)(C)O1)c1ccc2ccn(C)c2c1.
What is the InChIKey of 1-methyl-6-[(2R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]indole?
The InChIKey is WPSWGKSQPRANKK-DXZWIFNPSA-N. The full InChI is InChI=1S/2C19H26BNO2/c2*1-7-14(13-20-22-18(2,3)19(4,5)23-20)16-9-8-15-10-11-21(6)17(15)12-16/h2*7-12,14H,1,13H2,2-6H3/t2*14-/m00/s1.
What are the key properties of 1-methyl-6-[(2R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]indole?
1-methyl-6-[(2R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]indole has a molecular weight of 622.47 g/mol, XLogP of 9.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[(2R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]indole is sourced from PubChem (CID 139148338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).