(6-phenylmethoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)boronic acid

C15H22BNO3 — CID 170906636

IUPAC(6-phenylmethoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)boronic acid
SMILESOB(O)C1CC2CCC(OCc3ccccc3)CC2N1
InChIInChI=1S/C15H22BNO3/c18-16(19)15-8-12-6-7-13(9-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-5,12-15,17-19H,6-10H2
InChIKeyVGSNRZOTLXPJST-UHFFFAOYSA-N
MW275.16 g/mol
LogP1.11
Rot. Bonds4

About (6-phenylmethoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)boronic acid

(6-phenylmethoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)boronic acid (PubChem CID 170906636) has the molecular formula C15H22BNO3 and a molecular weight of 275.16 g/mol. Its IUPAC name is (6-phenylmethoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)boronic acid.

Molecular Properties

Compound Name(6-phenylmethoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)boronic acid
PubChem CID170906636
Molecular FormulaC15H22BNO3
Molecular Weight275.16 g/mol
Exact Mass275.17
IUPAC Name(6-phenylmethoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)boronic acid
SMILESOB(O)C1CC2CCC(OCc3ccccc3)CC2N1
InChIInChI=1S/C15H22BNO3/c18-16(19)15-8-12-6-7-13(9-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-5,12-15,17-19H,6-10H2
InChIKeyVGSNRZOTLXPJST-UHFFFAOYSA-N
XLogP1.11
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6-phenylmethoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,15,24,33-tetrakis(phenylmethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173466945
(3-phenylmethoxycyclopentanecarbonyl) 3-phenylmethoxycyclopentane-1-carboxylate
CID 141325822
trans-(1R,3R)-3-phenylmethoxycyclohexan-1-ol
CID 14172790
3-phenylmethoxycyclopentan-1-amine
CID 79421215
(1R,2R,5R)-2-methoxy-5-phenylmethoxycyclohexan-1-ol
CID 14666183
(1R,2R,5S)-2-chloro-5-phenylmethoxycyclohexan-1-amine
CID 10354246
azane;cyclopentyloxymethylbenzene
CID 69411306
(4-phenylcyclohexyl)oxymethylbenzene
CID 11043723
(5S)-5-phenylmethoxyoxan-2-ol
CID 138637450
(3-chlorocyclobutyl)oxymethylbenzene
CID 66344030
2,4-bis(phenylmethoxy)cyclopentan-1-ol
CID 57200651
5-phenylmethoxypiperidine-2-carboxylic acid
CID 83646959

Frequently Asked Questions

What is the IUPAC name of (6-phenylmethoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)boronic acid?
The IUPAC name of (6-phenylmethoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)boronic acid (CID 170906636) is (6-phenylmethoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)boronic acid.
What is the SMILES notation for (6-phenylmethoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)boronic acid?
The canonical SMILES for (6-phenylmethoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)boronic acid is OB(O)C1CC2CCC(OCc3ccccc3)CC2N1.
What is the InChIKey of (6-phenylmethoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)boronic acid?
The InChIKey is VGSNRZOTLXPJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO3/c18-16(19)15-8-12-6-7-13(9-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-5,12-15,17-19H,6-10H2.
What are the key properties of (6-phenylmethoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)boronic acid?
(6-phenylmethoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)boronic acid has a molecular weight of 275.16 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenylmethoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)boronic acid is sourced from PubChem (CID 170906636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).