(2-ethyl-7aH-indol-1-ium-1-yl)-methylborinic acid

C11H15BNO+ — CID 156688530

IUPAC(2-ethyl-7aH-indol-1-ium-1-yl)-methylborinic acid
SMILESCCC1=[N+](B(C)O)C2C=CC=CC2=C1
InChIInChI=1S/C11H15BNO/c1-3-10-8-9-6-4-5-7-11(9)13(10)12(2)14/h4-8,11,14H,3H2,1-2H3/q+1
InChIKeyBEGDWTYSUKMQAE-UHFFFAOYSA-N
MW188.06 g/mol
LogP1.39
Rot. Bonds2

About (2-ethyl-7aH-indol-1-ium-1-yl)-methylborinic acid

(2-ethyl-7aH-indol-1-ium-1-yl)-methylborinic acid (PubChem CID 156688530) has the molecular formula C11H15BNO+ and a molecular weight of 188.06 g/mol. Its IUPAC name is (2-ethyl-7aH-indol-1-ium-1-yl)-methylborinic acid.

Molecular Properties

Compound Name(2-ethyl-7aH-indol-1-ium-1-yl)-methylborinic acid
PubChem CID156688530
Molecular FormulaC11H15BNO+
Molecular Weight188.06 g/mol
Exact Mass188.12
IUPAC Name(2-ethyl-7aH-indol-1-ium-1-yl)-methylborinic acid
SMILESCCC1=[N+](B(C)O)C2C=CC=CC2=C1
InChIInChI=1S/C11H15BNO/c1-3-10-8-9-6-4-5-7-11(9)13(10)12(2)14/h4-8,11,14H,3H2,1-2H3/q+1
InChIKeyBEGDWTYSUKMQAE-UHFFFAOYSA-N
XLogP1.39
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.06
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3aH-indene
CID 23399067
(6E)-6-(ethylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol
CID 163637562
6-diazo-N,N-diethylcyclohexa-2,4-dien-1-amine;fluoroboronic acid
CID 87926224
ethyl 3aH-indene-2-carboxylate
CID 43811245
4-ethylcyclohepta-2,4,6-triene-1,2-diol
CID 142096051
2-[(2S)-7-butyl-2H-azepin-2-yl]acetic acid
CID 134915597
1-[(6E)-6-butylidenecyclohexa-2,4-dien-1-yl]-N,N-dimethylmethanamine
CID 15113053
diethyl 2-(4-nitro-1-oxo-8aH-quinolin-1-ium-3-yl)propanedioate
CID 6332358
5-methylidene-6-propylcyclohexa-1,3-diene
CID 163513277
6-ethenylidenecyclohexa-2,4-dien-1-ol
CID 154163328
(3aR)-1-methyl-3,3a-dihydro-2H-indol-1-ium
CID 122386248
(2-ethyl-4-fluorophenyl)boronic acid
CID 90206315

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-7aH-indol-1-ium-1-yl)-methylborinic acid?
The IUPAC name of (2-ethyl-7aH-indol-1-ium-1-yl)-methylborinic acid (CID 156688530) is (2-ethyl-7aH-indol-1-ium-1-yl)-methylborinic acid.
What is the SMILES notation for (2-ethyl-7aH-indol-1-ium-1-yl)-methylborinic acid?
The canonical SMILES for (2-ethyl-7aH-indol-1-ium-1-yl)-methylborinic acid is CCC1=[N+](B(C)O)C2C=CC=CC2=C1.
What is the InChIKey of (2-ethyl-7aH-indol-1-ium-1-yl)-methylborinic acid?
The InChIKey is BEGDWTYSUKMQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BNO/c1-3-10-8-9-6-4-5-7-11(9)13(10)12(2)14/h4-8,11,14H,3H2,1-2H3/q+1.
What are the key properties of (2-ethyl-7aH-indol-1-ium-1-yl)-methylborinic acid?
(2-ethyl-7aH-indol-1-ium-1-yl)-methylborinic acid has a molecular weight of 188.06 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-7aH-indol-1-ium-1-yl)-methylborinic acid is sourced from PubChem (CID 156688530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).