[2-ethoxycarbonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-(2,3,3-trimethylbutan-2-yloxy)borinic acid

C31H38BNO5 — CID 174004022

IUPAC[2-ethoxycarbonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-(2,3,3-trimethylbutan-2-yloxy)borinic acid
SMILESCCOC(=O)c1[nH]c2c(B(O)OC(C)(C)C(C)(C)C)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C31H38BNO5/c1-7-36-29(34)28-24(17-12-20-37-26-19-10-14-21-13-8-9-15-22(21)26)23-16-11-18-25(27(23)33-28)32(35)38-31(5,6)30(2,3)4/h8-11,13-16,18-19,33,35H,7,12,17,20H2,1-6H3
InChIKeyPSVGMRVHQFPDAR-UHFFFAOYSA-N
MW515.46 g/mol
LogP6.04
Rot. Bonds10

About [2-ethoxycarbonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-(2,3,3-trimethylbutan-2-yloxy)borinic acid

[2-ethoxycarbonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-(2,3,3-trimethylbutan-2-yloxy)borinic acid (PubChem CID 174004022) has the molecular formula C31H38BNO5 and a molecular weight of 515.46 g/mol. Its IUPAC name is [2-ethoxycarbonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-(2,3,3-trimethylbutan-2-yloxy)borinic acid.

Molecular Properties

Compound Name[2-ethoxycarbonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-(2,3,3-trimethylbutan-2-yloxy)borinic acid
PubChem CID174004022
Molecular FormulaC31H38BNO5
Molecular Weight515.46 g/mol
Exact Mass515.28
IUPAC Name[2-ethoxycarbonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-(2,3,3-trimethylbutan-2-yloxy)borinic acid
SMILESCCOC(=O)c1[nH]c2c(B(O)OC(C)(C)C(C)(C)C)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C31H38BNO5/c1-7-36-29(34)28-24(17-12-20-37-26-19-10-14-21-13-8-9-15-22(21)26)23-16-11-18-25(27(23)33-28)32(35)38-31(5,6)30(2,3)4/h8-11,13-16,18-19,33,35H,7,12,17,20H2,1-6H3
InChIKeyPSVGMRVHQFPDAR-UHFFFAOYSA-N
XLogP6.04
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-ethoxycarbonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-(2,3,3-trimethylbutan-2-yloxy)borinic acid?
The IUPAC name of [2-ethoxycarbonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-(2,3,3-trimethylbutan-2-yloxy)borinic acid (CID 174004022) is [2-ethoxycarbonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-(2,3,3-trimethylbutan-2-yloxy)borinic acid.
What is the SMILES notation for [2-ethoxycarbonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-(2,3,3-trimethylbutan-2-yloxy)borinic acid?
The canonical SMILES for [2-ethoxycarbonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-(2,3,3-trimethylbutan-2-yloxy)borinic acid is CCOC(=O)c1[nH]c2c(B(O)OC(C)(C)C(C)(C)C)cccc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of [2-ethoxycarbonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-(2,3,3-trimethylbutan-2-yloxy)borinic acid?
The InChIKey is PSVGMRVHQFPDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BNO5/c1-7-36-29(34)28-24(17-12-20-37-26-19-10-14-21-13-8-9-15-22(21)26)23-16-11-18-25(27(23)33-28)32(35)38-31(5,6)30(2,3)4/h8-11,13-16,18-19,33,35H,7,12,17,20H2,1-6H3.
What are the key properties of [2-ethoxycarbonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-(2,3,3-trimethylbutan-2-yloxy)borinic acid?
[2-ethoxycarbonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-(2,3,3-trimethylbutan-2-yloxy)borinic acid has a molecular weight of 515.46 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxycarbonyl-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-(2,3,3-trimethylbutan-2-yloxy)borinic acid is sourced from PubChem (CID 174004022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).