2-[(2S)-pyrrolidin-2-yl]-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indole

C28H31BN2O2 — CID 58501731

IUPAC2-[(2S)-pyrrolidin-2-yl]-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indole
SMILESCC1(C)OB(c2ccc3cc(-c4ccc5c(c4)CC([C@@H]4CCCN4)=N5)ccc3c2)OC1(C)C
InChIInChI=1S/C28H31BN2O2/c1-27(2)28(3,4)33-29(32-27)23-11-9-19-14-18(7-8-21(19)16-23)20-10-12-24-22(15-20)17-26(31-24)25-6-5-13-30-25/h7-12,14-16,25,30H,5-6,13,17H2,1-4H3/t25-/m0/s1
InChIKeyKHQGXJPBGQCHEC-VWLOTQADSA-N
MW438.38 g/mol
LogP5.19
Rot. Bonds3

About 2-[(2S)-pyrrolidin-2-yl]-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indole

2-[(2S)-pyrrolidin-2-yl]-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indole (PubChem CID 58501731) has the molecular formula C28H31BN2O2 and a molecular weight of 438.38 g/mol. Its IUPAC name is 2-[(2S)-pyrrolidin-2-yl]-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indole.

Molecular Properties

Compound Name2-[(2S)-pyrrolidin-2-yl]-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indole
PubChem CID58501731
Molecular FormulaC28H31BN2O2
Molecular Weight438.38 g/mol
Exact Mass438.25
IUPAC Name2-[(2S)-pyrrolidin-2-yl]-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indole
SMILESCC1(C)OB(c2ccc3cc(-c4ccc5c(c4)CC([C@@H]4CCCN4)=N5)ccc3c2)OC1(C)C
InChIInChI=1S/C28H31BN2O2/c1-27(2)28(3,4)33-29(32-27)23-11-9-19-14-18(7-8-21(19)16-23)20-10-12-24-22(15-20)17-26(31-24)25-6-5-13-30-25/h7-12,14-16,25,30H,5-6,13,17H2,1-4H3/t25-/m0/s1
InChIKeyKHQGXJPBGQCHEC-VWLOTQADSA-N
XLogP5.19
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.38
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]naphthalen-2-yl]boronic acid
CID 58498797
[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
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-Methyl-N-{[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-naphthyl]methyl}aniline
CID 66795850
1-[C-phenyl-N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbonimidoyl]-6-propylnaphthalen-2-amine
CID 144741430
N-cyclohexa-2,4-dien-1-yl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidoyl]naphthalen-2-amine
CID 164020691
N-pent-1-en-3-yl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidoyl]naphthalen-2-amine
CID 173782880
3-methyl-N-[2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]naphthalen-2-amine
CID 174310693
tert-butyl 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 76804683

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-pyrrolidin-2-yl]-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indole?
The IUPAC name of 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) is 2-[(2S)-pyrrolidin-2-yl]-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indole.
What is the SMILES notation for 2-[(2S)-pyrrolidin-2-yl]-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indole?
The canonical SMILES for 2-[(2S)-pyrrolidin-2-yl]-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indole is CC1(C)OB(c2ccc3cc(-c4ccc5c(c4)CC([C@@H]4CCCN4)=N5)ccc3c2)OC1(C)C.
What is the InChIKey of 2-[(2S)-pyrrolidin-2-yl]-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indole?
The InChIKey is KHQGXJPBGQCHEC-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31BN2O2/c1-27(2)28(3,4)33-29(32-27)23-11-9-19-14-18(7-8-21(19)16-23)20-10-12-24-22(15-20)17-26(31-24)25-6-5-13-30-25/h7-12,14-16,25,30H,5-6,13,17H2,1-4H3/t25-/m0/s1.
What are the key properties of 2-[(2S)-pyrrolidin-2-yl]-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indole?
2-[(2S)-pyrrolidin-2-yl]-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indole has a molecular weight of 438.38 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-pyrrolidin-2-yl]-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indole is sourced from PubChem (CID 58501731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).