N,N-dimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

C31H43B2N3O4 — CID 157214412

IUPACN,N-dimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCC1(C)OB(c2ccc3[nH]ccc3c2)OC1(C)C.CN(C)Cc1c[nH]c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C17H25BN2O2.C14H18BNO2/c1-16(2)17(3,4)22-18(21-16)13-7-8-15-14(9-13)12(10-19-15)11-20(5)6;1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12/h7-10,19H,11H2,1-6H3;5-9,16H,1-4H3
InChIKeyASGGADYEPBWZPS-UHFFFAOYSA-N
MW543.33 g/mol
LogP5.00
Rot. Bonds4

About N,N-dimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

N,N-dimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 157214412) has the molecular formula C31H43B2N3O4 and a molecular weight of 543.33 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

Compound NameN,N-dimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
PubChem CID157214412
Molecular FormulaC31H43B2N3O4
Molecular Weight543.33 g/mol
Exact Mass543.34
IUPAC NameN,N-dimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESCC1(C)OB(c2ccc3[nH]ccc3c2)OC1(C)C.CN(C)Cc1c[nH]c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C17H25BN2O2.C14H18BNO2/c1-16(2)17(3,4)22-18(21-16)13-7-8-15-14(9-13)12(10-19-15)11-20(5)6;1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12/h7-10,19H,11H2,1-6H3;5-9,16H,1-4H3
InChIKeyASGGADYEPBWZPS-UHFFFAOYSA-N
XLogP5.00
TPSA71.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.33
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole with MolForge

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Related Compounds

3,3'-Diindolylmethane
CID 3071
2-[2,2-bis(1H-indol-3-yl)ethyl]aniline
CID 236191
Chondriamide A
CID 6917436
Chondriamide C
CID 10336561
3-Indolecarboxylaldehyde, azine
CID 135400613
DC_05
CID 16451230
2-methyl-3-(pyridin-2-yl(pyrrolidin-1-yl)methyl)-1H-indole
CID 4524982
3-(2,3-dihydro-1H-indol-2-yl)-1H-indole
CID 243118
N-(1H-indol-3-ylmethyl)-N-methyl-1-phenylmethanamine
CID 659062
3,3'-(2-pyridinylmethylene)bis-1H-indole
CID 2907031
3-((1H-Indol-2-yl)methyl)-1H-indole
CID 10900930
1,1,1-Tris(3-indolyl)methane
CID 254323

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The IUPAC name of N,N-dimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 157214412) is N,N-dimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.
What is the SMILES notation for N,N-dimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The canonical SMILES for N,N-dimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is CC1(C)OB(c2ccc3[nH]ccc3c2)OC1(C)C.CN(C)Cc1c[nH]c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of N,N-dimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The InChIKey is ASGGADYEPBWZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BN2O2.C14H18BNO2/c1-16(2)17(3,4)22-18(21-16)13-7-8-15-14(9-13)12(10-19-15)11-20(5)6;1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12/h7-10,19H,11H2,1-6H3;5-9,16H,1-4H3.
What are the key properties of N,N-dimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
N,N-dimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole has a molecular weight of 543.33 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 157214412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).