methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate

C28H26ClN3O4 — CID 26356342

IUPACmethyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)CN1Cc1cccc(O)c1
InChIInChI=1S/C28H26ClN3O4/c1-36-28(35)24-14-20(16-32(24)15-17-6-5-9-21(33)12-17)30-27(34)26-25(18-7-3-2-4-8-18)22-13-19(29)10-11-23(22)31-26/h2-13,20,24,31,33H,14-16H2,1H3,(H,30,34)/t20-,24-/m0/s1
InChIKeyIURRHJGLEQMMFS-RDPSFJRHSA-N
MW503.99 g/mol
LogP4.74
Rot. Bonds6

About methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 26356342) has the molecular formula C28H26ClN3O4 and a molecular weight of 503.99 g/mol. Its IUPAC name is methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID26356342
Molecular FormulaC28H26ClN3O4
Molecular Weight503.99 g/mol
Exact Mass503.16
IUPAC Namemethyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)CN1Cc1cccc(O)c1
InChIInChI=1S/C28H26ClN3O4/c1-36-28(35)24-14-20(16-32(24)15-17-6-5-9-21(33)12-17)30-27(34)26-25(18-7-3-2-4-8-18)22-13-19(29)10-11-23(22)31-26/h2-13,20,24,31,33H,14-16H2,1H3,(H,30,34)/t20-,24-/m0/s1
InChIKeyIURRHJGLEQMMFS-RDPSFJRHSA-N
XLogP4.74
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
CID 45240232
methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 45197094
methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 56858652
methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylate
CID 42540556
5-chloro-N-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-1H-indole-2-carboxamide
CID 91094574
methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 26331398
methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 42356613
methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate
CID 42164592
methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
CID 42436955
N-[(3R)-1-benzylpyrrolidin-3-yl]-5-chloro-3-ethyl-1H-indole-2-carboxamide
CID 91827723
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
5-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-phenyl-1H-indole-2-carboxamide
CID 131932809

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate (CID 26356342) is methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)CN1Cc1cccc(O)c1.
What is the InChIKey of methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is IURRHJGLEQMMFS-RDPSFJRHSA-N. The full InChI is InChI=1S/C28H26ClN3O4/c1-36-28(35)24-14-20(16-32(24)15-17-6-5-9-21(33)12-17)30-27(34)26-25(18-7-3-2-4-8-18)22-13-19(29)10-11-23(22)31-26/h2-13,20,24,31,33H,14-16H2,1H3,(H,30,34)/t20-,24-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 503.99 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 26356342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).