methyl (2S,4S)-1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]-4-[4-(2,6-dichlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylate

C28H24Cl3N7O3 — CID 166346907

IUPACmethyl (2S,4S)-1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]-4-[4-(2,6-dichlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](n2cc(-c3c(Cl)cccc3Cl)nn2)CN1C(=O)c1cc2ccccc2n1Cc1ncc(Cl)n1C
InChIInChI=1S/C28H24Cl3N7O3/c1-35-24(31)12-32-25(35)15-36-21-9-4-3-6-16(21)10-22(36)27(39)37-13-17(11-23(37)28(40)41-2)38-14-20(33-34-38)26-18(29)7-5-8-19(26)30/h3-10,12,14,17,23H,11,13,15H2,1-2H3/t17-,23-/m0/s1
InChIKeyVMMUMJWTXMSDNV-SBUREZEXSA-N
MW612.91 g/mol
LogP5.27
Rot. Bonds6

About methyl (2S,4S)-1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]-4-[4-(2,6-dichlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylate

methyl (2S,4S)-1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]-4-[4-(2,6-dichlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylate (PubChem CID 166346907) has the molecular formula C28H24Cl3N7O3 and a molecular weight of 612.91 g/mol. Its IUPAC name is methyl (2S,4S)-1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]-4-[4-(2,6-dichlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]-4-[4-(2,6-dichlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylate
PubChem CID166346907
Molecular FormulaC28H24Cl3N7O3
Molecular Weight612.91 g/mol
Exact Mass611.10
IUPAC Namemethyl (2S,4S)-1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]-4-[4-(2,6-dichlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](n2cc(-c3c(Cl)cccc3Cl)nn2)CN1C(=O)c1cc2ccccc2n1Cc1ncc(Cl)n1C
InChIInChI=1S/C28H24Cl3N7O3/c1-35-24(31)12-32-25(35)15-36-21-9-4-3-6-16(21)10-22(36)27(39)37-13-17(11-23(37)28(40)41-2)38-14-20(33-34-38)26-18(29)7-5-8-19(26)30/h3-10,12,14,17,23H,11,13,15H2,1-2H3/t17-,23-/m0/s1
InChIKeyVMMUMJWTXMSDNV-SBUREZEXSA-N
XLogP5.27
TPSA100.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.91
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (2S,4S)-1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]-4-[4-(2,6-dichlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[1-[1-[1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate
CID 167868276
1-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]indole-2-carboxamide
CID 166347105
4-[1-[1-(1-methylindole-2-carbonyl)pyrrolidin-3-yl]triazol-4-yl]benzonitrile
CID 167748683
methyl (2S,4S)-1-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-4-[4-(3-sulfamoylpropyl)triazol-1-yl]pyrrolidine-2-carboxylate
CID 167838549
(3S)-1-(1-benzylindole-2-carbonyl)pyrrolidine-3-carboxamide
CID 94512799
1-(1-benzylindole-2-carbonyl)pyrrolidine-2-carboxamide
CID 56726565
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 112632963
methyl (2S,4R)-1-(1-acetyl-3-methylpyrrolidine-3-carbonyl)-4-[4-[3-(carbamoylamino)phenyl]triazol-1-yl]pyrrolidine-2-carboxylate
CID 167969314
(2R,4R)-1-benzyl-4-[4-[4-(hydroxycarbamoyl)phenyl]triazol-1-yl]pyrrolidine-2-carboxylic acid
CID 137225116
(2,3-dichlorophenyl)-[4-(1-methylindole-2-carbonyl)piperazin-1-yl]methanone
CID 55881568
1-benzyl-N-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide
CID 86877683
methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 42452568

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]-4-[4-(2,6-dichlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]-4-[4-(2,6-dichlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylate (CID 166346907) is methyl (2S,4S)-1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]-4-[4-(2,6-dichlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]-4-[4-(2,6-dichlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]-4-[4-(2,6-dichlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](n2cc(-c3c(Cl)cccc3Cl)nn2)CN1C(=O)c1cc2ccccc2n1Cc1ncc(Cl)n1C.
What is the InChIKey of methyl (2S,4S)-1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]-4-[4-(2,6-dichlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylate?
The InChIKey is VMMUMJWTXMSDNV-SBUREZEXSA-N. The full InChI is InChI=1S/C28H24Cl3N7O3/c1-35-24(31)12-32-25(35)15-36-21-9-4-3-6-16(21)10-22(36)27(39)37-13-17(11-23(37)28(40)41-2)38-14-20(33-34-38)26-18(29)7-5-8-19(26)30/h3-10,12,14,17,23H,11,13,15H2,1-2H3/t17-,23-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]-4-[4-(2,6-dichlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]-4-[4-(2,6-dichlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylate has a molecular weight of 612.91 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]-4-[4-(2,6-dichlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 166346907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).