benzyl (2R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate

C42H40Br2N4O5 — CID 67692466

IUPACbenzyl (2R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1Cc1c[nH]c2ccc(Br)cc12.O=C(c1c[nH]c2ccc(Br)cc12)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H19BrN2O3.C21H21BrN2O2/c22-15-8-9-18-16(11-15)17(12-23-18)20(25)19-7-4-10-24(19)21(26)27-13-14-5-2-1-3-6-14;22-17-8-9-20-19(12-17)16(13-23-20)11-18-7-4-10-24(18)21(25)26-14-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,19,23H,4,7,10,13H2;1-3,5-6,8-9,12-13,18,23H,4,7,10-11,14H2/t19-;18-/m11/s1
InChIKeyQRSUHZUWSHZRFX-QBFDXINUSA-N
MW840.61 g/mol
LogP10.19
Rot. Bonds8

About benzyl (2R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 67692466) has the molecular formula C42H40Br2N4O5 and a molecular weight of 840.61 g/mol. Its IUPAC name is benzyl (2R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID67692466
Molecular FormulaC42H40Br2N4O5
Molecular Weight840.61 g/mol
Exact Mass838.14
IUPAC Namebenzyl (2R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1Cc1c[nH]c2ccc(Br)cc12.O=C(c1c[nH]c2ccc(Br)cc12)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H19BrN2O3.C21H21BrN2O2/c22-15-8-9-18-16(11-15)17(12-23-18)20(25)19-7-4-10-24(19)21(26)27-13-14-5-2-1-3-6-14;22-17-8-9-20-19(12-17)16(13-23-20)11-18-7-4-10-24(18)21(25)26-14-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,19,23H,4,7,10,13H2;1-3,5-6,8-9,12-13,18,23H,4,7,10-11,14H2/t19-;18-/m11/s1
InChIKeyQRSUHZUWSHZRFX-QBFDXINUSA-N
XLogP10.19
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.61
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (2R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate (CID 67692466) is benzyl (2R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@@H]1Cc1c[nH]c2ccc(Br)cc12.O=C(c1c[nH]c2ccc(Br)cc12)[C@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is QRSUHZUWSHZRFX-QBFDXINUSA-N. The full InChI is InChI=1S/C21H19BrN2O3.C21H21BrN2O2/c22-15-8-9-18-16(11-15)17(12-23-18)20(25)19-7-4-10-24(19)21(26)27-13-14-5-2-1-3-6-14;22-17-8-9-20-19(12-17)16(13-23-20)11-18-7-4-10-24(18)21(25)26-14-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,19,23H,4,7,10,13H2;1-3,5-6,8-9,12-13,18,23H,4,7,10-11,14H2/t19-;18-/m11/s1.
What are the key properties of benzyl (2R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 840.61 g/mol, XLogP of 10.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67692466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).