[3-benzyl-3-(1H-indole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;[3-benzyl-3-(1-methylindole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;(3-benzylpyrrolidin-3-yl)-(1-methylindol-5-yl)methanone;dihydrochloride

C64H72B2Cl2N6O5 — CID 159778165

IUPAC[3-benzyl-3-(1H-indole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;[3-benzyl-3-(1-methylindole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;(3-benzylpyrrolidin-3-yl)-(1-methylindol-5-yl)methanone;dihydrochloride
SMILESCB(O)N1CCC(Cc2ccccc2)(C(=O)c2ccc3[nH]ccc3c2)C1.CB(O)N1CCC(Cc2ccccc2)(C(=O)c2ccc3c(ccn3C)c2)C1.Cl.Cl.Cn1ccc2cc(C(=O)C3(Cc4ccccc4)CCNC3)ccc21
InChIInChI=1S/C22H25BN2O2.C21H23BN2O2.C21H22N2O.2ClH/c1-23(27)25-13-11-22(16-25,15-17-6-4-3-5-7-17)21(26)19-8-9-20-18(14-19)10-12-24(20)2;1-22(26)24-12-10-21(15-24,14-16-5-3-2-4-6-16)20(25)18-7-8-19-17(13-18)9-11-23-19;1-23-12-9-17-13-18(7-8-19(17)23)20(24)21(10-11-22-15-21)14-16-5-3-2-4-6-16;;/h3-10,12,14,27H,11,13,15-16H2,1-2H3;2-9,11,13,23,26H,10,12,14-15H2,1H3;2-9,12-13,22H,10-11,14-15H2,1H3;2*1H
InChIKeyGHEBDMUJIFZXTH-UHFFFAOYSA-N
MW1097.85 g/mol
LogP11.23
Rot. Bonds14

About [3-benzyl-3-(1H-indole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;[3-benzyl-3-(1-methylindole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;(3-benzylpyrrolidin-3-yl)-(1-methylindol-5-yl)methanone;dihydrochloride

[3-benzyl-3-(1H-indole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;[3-benzyl-3-(1-methylindole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;(3-benzylpyrrolidin-3-yl)-(1-methylindol-5-yl)methanone;dihydrochloride (PubChem CID 159778165) has the molecular formula C64H72B2Cl2N6O5 and a molecular weight of 1097.85 g/mol. Its IUPAC name is [3-benzyl-3-(1H-indole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;[3-benzyl-3-(1-methylindole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;(3-benzylpyrrolidin-3-yl)-(1-methylindol-5-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[3-benzyl-3-(1H-indole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;[3-benzyl-3-(1-methylindole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;(3-benzylpyrrolidin-3-yl)-(1-methylindol-5-yl)methanone;dihydrochloride
PubChem CID159778165
Molecular FormulaC64H72B2Cl2N6O5
Molecular Weight1097.85 g/mol
Exact Mass1096.51
IUPAC Name[3-benzyl-3-(1H-indole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;[3-benzyl-3-(1-methylindole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;(3-benzylpyrrolidin-3-yl)-(1-methylindol-5-yl)methanone;dihydrochloride
SMILESCB(O)N1CCC(Cc2ccccc2)(C(=O)c2ccc3[nH]ccc3c2)C1.CB(O)N1CCC(Cc2ccccc2)(C(=O)c2ccc3c(ccn3C)c2)C1.Cl.Cl.Cn1ccc2cc(C(=O)C3(Cc4ccccc4)CCNC3)ccc21
InChIInChI=1S/C22H25BN2O2.C21H23BN2O2.C21H22N2O.2ClH/c1-23(27)25-13-11-22(16-25,15-17-6-4-3-5-7-17)21(26)19-8-9-20-18(14-19)10-12-24(20)2;1-22(26)24-12-10-21(15-24,14-16-5-3-2-4-6-16)20(25)18-7-8-19-17(13-18)9-11-23-19;1-23-12-9-17-13-18(7-8-19(17)23)20(24)21(10-11-22-15-21)14-16-5-3-2-4-6-16;;/h3-10,12,14,27H,11,13,15-16H2,1-2H3;2-9,11,13,23,26H,10,12,14-15H2,1H3;2-9,12-13,22H,10-11,14-15H2,1H3;2*1H
InChIKeyGHEBDMUJIFZXTH-UHFFFAOYSA-N
XLogP11.23
TPSA135.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.85
LogP ≤ 511.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3-benzyl-3-(1H-indole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;[3-benzyl-3-(1-methylindole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;(3-benzylpyrrolidin-3-yl)-(1-methylindol-5-yl)methanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-benzyl-3-(1H-indole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;[3-benzyl-3-(1-methylindole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;(3-benzylpyrrolidin-3-yl)-(1-methylindol-5-yl)methanone;dihydrochloride?
The IUPAC name of [3-benzyl-3-(1H-indole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;[3-benzyl-3-(1-methylindole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;(3-benzylpyrrolidin-3-yl)-(1-methylindol-5-yl)methanone;dihydrochloride (CID 159778165) is [3-benzyl-3-(1H-indole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;[3-benzyl-3-(1-methylindole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;(3-benzylpyrrolidin-3-yl)-(1-methylindol-5-yl)methanone;dihydrochloride.
What is the SMILES notation for [3-benzyl-3-(1H-indole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;[3-benzyl-3-(1-methylindole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;(3-benzylpyrrolidin-3-yl)-(1-methylindol-5-yl)methanone;dihydrochloride?
The canonical SMILES for [3-benzyl-3-(1H-indole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;[3-benzyl-3-(1-methylindole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;(3-benzylpyrrolidin-3-yl)-(1-methylindol-5-yl)methanone;dihydrochloride is CB(O)N1CCC(Cc2ccccc2)(C(=O)c2ccc3[nH]ccc3c2)C1.CB(O)N1CCC(Cc2ccccc2)(C(=O)c2ccc3c(ccn3C)c2)C1.Cl.Cl.Cn1ccc2cc(C(=O)C3(Cc4ccccc4)CCNC3)ccc21.
What is the InChIKey of [3-benzyl-3-(1H-indole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;[3-benzyl-3-(1-methylindole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;(3-benzylpyrrolidin-3-yl)-(1-methylindol-5-yl)methanone;dihydrochloride?
The InChIKey is GHEBDMUJIFZXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BN2O2.C21H23BN2O2.C21H22N2O.2ClH/c1-23(27)25-13-11-22(16-25,15-17-6-4-3-5-7-17)21(26)19-8-9-20-18(14-19)10-12-24(20)2;1-22(26)24-12-10-21(15-24,14-16-5-3-2-4-6-16)20(25)18-7-8-19-17(13-18)9-11-23-19;1-23-12-9-17-13-18(7-8-19(17)23)20(24)21(10-11-22-15-21)14-16-5-3-2-4-6-16;;/h3-10,12,14,27H,11,13,15-16H2,1-2H3;2-9,11,13,23,26H,10,12,14-15H2,1H3;2-9,12-13,22H,10-11,14-15H2,1H3;2*1H.
What are the key properties of [3-benzyl-3-(1H-indole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;[3-benzyl-3-(1-methylindole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;(3-benzylpyrrolidin-3-yl)-(1-methylindol-5-yl)methanone;dihydrochloride?
[3-benzyl-3-(1H-indole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;[3-benzyl-3-(1-methylindole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;(3-benzylpyrrolidin-3-yl)-(1-methylindol-5-yl)methanone;dihydrochloride has a molecular weight of 1097.85 g/mol, XLogP of 11.23, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-3-(1H-indole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;[3-benzyl-3-(1-methylindole-5-carbonyl)pyrrolidin-1-yl]-methylborinic acid;(3-benzylpyrrolidin-3-yl)-(1-methylindol-5-yl)methanone;dihydrochloride is sourced from PubChem (CID 159778165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).