[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid

C27H29BN2O4 — CID 58498797

IUPAC[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4ccc(B(O)O)cc4c3)cc2C1
InChIInChI=1S/C27H29BN2O4/c1-27(2,3)34-26(31)30-12-4-5-25(30)24-16-21-14-19(9-11-23(21)29-24)18-7-6-17-8-10-22(28(32)33)15-20(17)13-18/h6-11,13-15,25,32-33H,4-5,12,16H2,1-3H3/t25-/m0/s1
InChIKeyBRTGAQNKRFJSSY-VWLOTQADSA-N
MW456.35 g/mol
LogP4.21
Rot. Bonds3

About [7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid

[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid (PubChem CID 58498797) has the molecular formula C27H29BN2O4 and a molecular weight of 456.35 g/mol. Its IUPAC name is [7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid.

Molecular Properties

Compound Name[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid
PubChem CID58498797
Molecular FormulaC27H29BN2O4
Molecular Weight456.35 g/mol
Exact Mass456.22
IUPAC Name[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4ccc(B(O)O)cc4c3)cc2C1
InChIInChI=1S/C27H29BN2O4/c1-27(2,3)34-26(31)30-12-4-5-25(30)24-16-21-14-19(9-11-23(21)29-24)18-7-6-17-8-10-22(28(32)33)15-20(17)13-18/h6-11,13-15,25,32-33H,4-5,12,16H2,1-3H3/t25-/m0/s1
InChIKeyBRTGAQNKRFJSSY-VWLOTQADSA-N
XLogP4.21
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58498649
tert-butyl (1R,3S,5R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58498703
[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid
CID 58498813
tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58498824
CID 58498891
CID 58498891
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58498908
2-[(2S)-pyrrolidin-2-yl]-5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indole
CID 58498927
2-[(2S)-pyrrolidin-2-yl]-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indole
CID 58501731
tert-butyl 2-[N-(2,6-dimethylnaphthalen-1-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate
CID 88938915
tert-butyl (2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-indol-5-yl]-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate
CID 161820832
tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate;[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid;[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid
CID 162165905
CID 173686435
CID 173686435

Frequently Asked Questions

What is the IUPAC name of [7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid?
The IUPAC name of [7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid (CID 58498797) is [7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid.
What is the SMILES notation for [7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid?
The canonical SMILES for [7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4ccc(B(O)O)cc4c3)cc2C1.
What is the InChIKey of [7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid?
The InChIKey is BRTGAQNKRFJSSY-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29BN2O4/c1-27(2,3)34-26(31)30-12-4-5-25(30)24-16-21-14-19(9-11-23(21)29-24)18-7-6-17-8-10-22(28(32)33)15-20(17)13-18/h6-11,13-15,25,32-33H,4-5,12,16H2,1-3H3/t25-/m0/s1.
What are the key properties of [7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid?
[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid has a molecular weight of 456.35 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid is sourced from PubChem (CID 58498797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).