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

C33H39BN2O4 — CID 58498824

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4ccc(B5OC(C)(C)C(C)(C)O5)cc4c3)cc2C1
InChIInChI=1S/C33H39BN2O4/c1-31(2,3)38-30(37)36-16-8-9-29(36)28-20-25-18-23(13-15-27(25)35-28)22-11-10-21-12-14-26(19-24(21)17-22)34-39-32(4,5)33(6,7)40-34/h10-15,17-19,29H,8-9,16,20H2,1-7H3/t29-/m0/s1
InChIKeyIDAKGTJNEWHERI-LJAQVGFWSA-N
MW538.50 g/mol
LogP6.83
Rot. Bonds3

About 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

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 (PubChem CID 58498824) has the molecular formula C33H39BN2O4 and a molecular weight of 538.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58498824
Molecular FormulaC33H39BN2O4
Molecular Weight538.50 g/mol
Exact Mass538.30
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4ccc(B5OC(C)(C)C(C)(C)O5)cc4c3)cc2C1
InChIInChI=1S/C33H39BN2O4/c1-31(2,3)38-30(37)36-16-8-9-29(36)28-20-25-18-23(13-15-27(25)35-28)22-11-10-21-12-14-26(19-24(21)17-22)34-39-32(4,5)33(6,7)40-34/h10-15,17-19,29H,8-9,16,20H2,1-7H3/t29-/m0/s1
InChIKeyIDAKGTJNEWHERI-LJAQVGFWSA-N
XLogP6.83
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 160502390
tert-butyl (2S,4S)-4-fluoro-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 157256603
tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58315987
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
[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
CID 58498891
CID 58498891
tert-butyl (2S)-2-[5-chloro-4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58498897
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4ccc(B5OC(C)(C)C(C)(C)O5)cc4c3)cc2C1.
What is the InChIKey of 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?
The InChIKey is IDAKGTJNEWHERI-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H39BN2O4/c1-31(2,3)38-30(37)36-16-8-9-29(36)28-20-25-18-23(13-15-27(25)35-28)22-11-10-21-12-14-26(19-24(21)17-22)34-39-32(4,5)33(6,7)40-34/h10-15,17-19,29H,8-9,16,20H2,1-7H3/t29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 538.50 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58498824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).