[5-(3-benzylpyrrolidin-3-yl)-2-ethoxycarbonylindol-1-yl]-methylborinic acid

C23H27BN2O3 — CID 58119823

IUPAC[5-(3-benzylpyrrolidin-3-yl)-2-ethoxycarbonylindol-1-yl]-methylborinic acid
SMILESCCOC(=O)c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2n1B(C)O
InChIInChI=1S/C23H27BN2O3/c1-3-29-22(27)21-14-18-13-19(9-10-20(18)26(21)24(2)28)23(11-12-25-16-23)15-17-7-5-4-6-8-17/h4-10,13-14,25,28H,3,11-12,15-16H2,1-2H3
InChIKeyQXESJMVVDGALHY-UHFFFAOYSA-N
MW390.29 g/mol
LogP3.25
Rot. Bonds6

About [5-(3-benzylpyrrolidin-3-yl)-2-ethoxycarbonylindol-1-yl]-methylborinic acid

[5-(3-benzylpyrrolidin-3-yl)-2-ethoxycarbonylindol-1-yl]-methylborinic acid (PubChem CID 58119823) has the molecular formula C23H27BN2O3 and a molecular weight of 390.29 g/mol. Its IUPAC name is [5-(3-benzylpyrrolidin-3-yl)-2-ethoxycarbonylindol-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[5-(3-benzylpyrrolidin-3-yl)-2-ethoxycarbonylindol-1-yl]-methylborinic acid
PubChem CID58119823
Molecular FormulaC23H27BN2O3
Molecular Weight390.29 g/mol
Exact Mass390.21
IUPAC Name[5-(3-benzylpyrrolidin-3-yl)-2-ethoxycarbonylindol-1-yl]-methylborinic acid
SMILESCCOC(=O)c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2n1B(C)O
InChIInChI=1S/C23H27BN2O3/c1-3-29-22(27)21-14-18-13-19(9-10-20(18)26(21)24(2)28)23(11-12-25-16-23)15-17-7-5-4-6-8-17/h4-10,13-14,25,28H,3,11-12,15-16H2,1-2H3
InChIKeyQXESJMVVDGALHY-UHFFFAOYSA-N
XLogP3.25
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-(3-benzylpyrrolidin-3-yl)-2-ethoxycarbonylindol-1-yl]-methylborinic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(3-benzylpyrrolidin-3-yl)-2-ethoxycarbonylindol-1-yl]-methylborinic acid?
The IUPAC name of [5-(3-benzylpyrrolidin-3-yl)-2-ethoxycarbonylindol-1-yl]-methylborinic acid (CID 58119823) is [5-(3-benzylpyrrolidin-3-yl)-2-ethoxycarbonylindol-1-yl]-methylborinic acid.
What is the SMILES notation for [5-(3-benzylpyrrolidin-3-yl)-2-ethoxycarbonylindol-1-yl]-methylborinic acid?
The canonical SMILES for [5-(3-benzylpyrrolidin-3-yl)-2-ethoxycarbonylindol-1-yl]-methylborinic acid is CCOC(=O)c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2n1B(C)O.
What is the InChIKey of [5-(3-benzylpyrrolidin-3-yl)-2-ethoxycarbonylindol-1-yl]-methylborinic acid?
The InChIKey is QXESJMVVDGALHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BN2O3/c1-3-29-22(27)21-14-18-13-19(9-10-20(18)26(21)24(2)28)23(11-12-25-16-23)15-17-7-5-4-6-8-17/h4-10,13-14,25,28H,3,11-12,15-16H2,1-2H3.
What are the key properties of [5-(3-benzylpyrrolidin-3-yl)-2-ethoxycarbonylindol-1-yl]-methylborinic acid?
[5-(3-benzylpyrrolidin-3-yl)-2-ethoxycarbonylindol-1-yl]-methylborinic acid has a molecular weight of 390.29 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-benzylpyrrolidin-3-yl)-2-ethoxycarbonylindol-1-yl]-methylborinic acid is sourced from PubChem (CID 58119823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).