methyl 3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate

C27H28FN3O5 — CID 126617561

IUPACmethyl 3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCCc1ccccc1
InChIInChI=1S/C27H28FN3O5/c1-17(32)22-15-30(23-9-8-19(12-21(22)23)27(35)36-2)16-25(33)31-14-20(28)13-24(31)26(34)29-11-10-18-6-4-3-5-7-18/h3-9,12,15,20,24H,10-11,13-14,16H2,1-2H3,(H,29,34)/t20-,24+/m1/s1
InChIKeyCAQOGKUBMLYUJZ-YKSBVNFPSA-N
MW493.54 g/mol
LogP2.93
Rot. Bonds8

About methyl 3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate

methyl 3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate (PubChem CID 126617561) has the molecular formula C27H28FN3O5 and a molecular weight of 493.54 g/mol. Its IUPAC name is methyl 3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
PubChem CID126617561
Molecular FormulaC27H28FN3O5
Molecular Weight493.54 g/mol
Exact Mass493.20
IUPAC Namemethyl 3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCCc1ccccc1
InChIInChI=1S/C27H28FN3O5/c1-17(32)22-15-30(23-9-8-19(12-21(22)23)27(35)36-2)16-25(33)31-14-20(28)13-24(31)26(34)29-11-10-18-6-4-3-5-7-18/h3-9,12,15,20,24H,10-11,13-14,16H2,1-2H3,(H,29,34)/t20-,24+/m1/s1
InChIKeyCAQOGKUBMLYUJZ-YKSBVNFPSA-N
XLogP2.93
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-1-[2-[3-acetyl-5-[2-(2-methylpyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 126623291
3-acetyl-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxamide
CID 126617580
methyl 3-acetyl-1-[2-[(2R,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118341459
3-acetyl-1-[2-[(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylsulfonylindole-5-carboxamide
CID 126617575
(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 126623838
3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid
CID 118322896
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 118322546
(2S,4R)-1-[2-(3-acetyl-5-cyanoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 144911858
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]boronic acid
CID 140686577
2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethylphosphonic acid;bromo(trimethyl)silane;(2S,4R)-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;hydrochloride
CID 158895632
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide
CID 118322648
cyclopropyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate
CID 118330309

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate?
The IUPAC name of methyl 3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate (CID 126617561) is methyl 3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate.
What is the SMILES notation for methyl 3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate?
The canonical SMILES for methyl 3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate is COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCCc1ccccc1.
What is the InChIKey of methyl 3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate?
The InChIKey is CAQOGKUBMLYUJZ-YKSBVNFPSA-N. The full InChI is InChI=1S/C27H28FN3O5/c1-17(32)22-15-30(23-9-8-19(12-21(22)23)27(35)36-2)16-25(33)31-14-20(28)13-24(31)26(34)29-11-10-18-6-4-3-5-7-18/h3-9,12,15,20,24H,10-11,13-14,16H2,1-2H3,(H,29,34)/t20-,24+/m1/s1.
What are the key properties of methyl 3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate?
methyl 3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate is sourced from PubChem (CID 126617561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).