benzyl (3R,4R)-3-[(4-chlorophenyl)methyl-(1H-indol-4-ylmethyl)amino]-4-hydroxypyrrolidine-1-carboxylate

C28H28ClN3O3 — CID 110076112

IUPACbenzyl (3R,4R)-3-[(4-chlorophenyl)methyl-(1H-indol-4-ylmethyl)amino]-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2cccc3[nH]ccc23)C1
InChIInChI=1S/C28H28ClN3O3/c29-23-11-9-20(10-12-23)15-31(16-22-7-4-8-25-24(22)13-14-30-25)26-17-32(18-27(26)33)28(34)35-19-21-5-2-1-3-6-21/h1-14,26-27,30,33H,15-19H2/t26-,27-/m1/s1
InChIKeyZLJSXBRGIXWFOR-KAYWLYCHSA-N
MW490.00 g/mol
LogP5.21
Rot. Bonds7

About benzyl (3R,4R)-3-[(4-chlorophenyl)methyl-(1H-indol-4-ylmethyl)amino]-4-hydroxypyrrolidine-1-carboxylate

benzyl (3R,4R)-3-[(4-chlorophenyl)methyl-(1H-indol-4-ylmethyl)amino]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 110076112) has the molecular formula C28H28ClN3O3 and a molecular weight of 490.00 g/mol. Its IUPAC name is benzyl (3R,4R)-3-[(4-chlorophenyl)methyl-(1H-indol-4-ylmethyl)amino]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-[(4-chlorophenyl)methyl-(1H-indol-4-ylmethyl)amino]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID110076112
Molecular FormulaC28H28ClN3O3
Molecular Weight490.00 g/mol
Exact Mass489.18
IUPAC Namebenzyl (3R,4R)-3-[(4-chlorophenyl)methyl-(1H-indol-4-ylmethyl)amino]-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2cccc3[nH]ccc23)C1
InChIInChI=1S/C28H28ClN3O3/c29-23-11-9-20(10-12-23)15-31(16-22-7-4-8-25-24(22)13-14-30-25)26-17-32(18-27(26)33)28(34)35-19-21-5-2-1-3-6-21/h1-14,26-27,30,33H,15-19H2/t26-,27-/m1/s1
InChIKeyZLJSXBRGIXWFOR-KAYWLYCHSA-N
XLogP5.21
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3R,4R)-3-[(4-chloro-2-fluorophenyl)methyl-[(4-chlorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate
CID 129453633
benzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate
CID 129453451
benzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(2,6-difluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate
CID 129458731
benzyl (3R,4R)-3-[(2-chlorophenyl)methyl-[(3-fluorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate
CID 129455499
benzyl 2-(1H-indol-4-yl)acetate
CID 143599585
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
2-[cyclopentyl(1H-indol-4-ylmethyl)amino]acetamide
CID 84593179
benzyl 3-[(4-chloro-2-fluorophenyl)-methylcarbamoyl]pyrrolidine-1-carboxylate
CID 146100634
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-3-[(4-chlorophenyl)methyl-(1H-indol-4-ylmethyl)amino]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-3-[(4-chlorophenyl)methyl-(1H-indol-4-ylmethyl)amino]-4-hydroxypyrrolidine-1-carboxylate (CID 110076112) is benzyl (3R,4R)-3-[(4-chlorophenyl)methyl-(1H-indol-4-ylmethyl)amino]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-3-[(4-chlorophenyl)methyl-(1H-indol-4-ylmethyl)amino]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-3-[(4-chlorophenyl)methyl-(1H-indol-4-ylmethyl)amino]-4-hydroxypyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2)Cc2cccc3[nH]ccc23)C1.
What is the InChIKey of benzyl (3R,4R)-3-[(4-chlorophenyl)methyl-(1H-indol-4-ylmethyl)amino]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is ZLJSXBRGIXWFOR-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H28ClN3O3/c29-23-11-9-20(10-12-23)15-31(16-22-7-4-8-25-24(22)13-14-30-25)26-17-32(18-27(26)33)28(34)35-19-21-5-2-1-3-6-21/h1-14,26-27,30,33H,15-19H2/t26-,27-/m1/s1.
What are the key properties of benzyl (3R,4R)-3-[(4-chlorophenyl)methyl-(1H-indol-4-ylmethyl)amino]-4-hydroxypyrrolidine-1-carboxylate?
benzyl (3R,4R)-3-[(4-chlorophenyl)methyl-(1H-indol-4-ylmethyl)amino]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 490.00 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-3-[(4-chlorophenyl)methyl-(1H-indol-4-ylmethyl)amino]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 110076112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).