1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide

C25H24ClF2N3O4 — CID 159467946

IUPAC1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide
SMILESCOc1ccc2c(c1)c(C(N)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cccc(Cl)c1F
InChIInChI=1S/C25H24ClF2N3O4/c1-35-16-6-7-20-17(10-16)18(25(29)34)12-30(20)13-23(33)31-11-15(27)9-21(31)22(32)8-5-14-3-2-4-19(26)24(14)28/h2-4,6-7,10,12,15,21H,5,8-9,11,13H2,1H3,(H2,29,34)/t15-,21+/m1/s1
InChIKeyLVKSWKCFOMXJNG-VFNWGFHPSA-N
MW503.93 g/mol
LogP3.68
Rot. Bonds8

About 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide

1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide (PubChem CID 159467946) has the molecular formula C25H24ClF2N3O4 and a molecular weight of 503.93 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide
PubChem CID159467946
Molecular FormulaC25H24ClF2N3O4
Molecular Weight503.93 g/mol
Exact Mass503.14
IUPAC Name1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide
SMILESCOc1ccc2c(c1)c(C(N)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cccc(Cl)c1F
InChIInChI=1S/C25H24ClF2N3O4/c1-35-16-6-7-20-17(10-16)18(25(29)34)12-30(20)13-23(33)31-11-15(27)9-21(31)22(32)8-5-14-3-2-4-19(26)24(14)28/h2-4,6-7,10,12,15,21H,5,8-9,11,13H2,1H3,(H2,29,34)/t15-,21+/m1/s1
InChIKeyLVKSWKCFOMXJNG-VFNWGFHPSA-N
XLogP3.68
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.93
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 148885706
1-[2-[(2S,3S,4S)-3-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 153250154
3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid
CID 160966203
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-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-methylphosphinic acid
CID 130318487
[3-carbamoyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid
CID 118322280
(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
1-O-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 4-O-tert-butyl piperazine-1,4-dicarboxylate
CID 123455068
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indole-3-carboxamide
CID 118334297
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]carbamate
CID 145105674
1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one
CID 159918024

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide (CID 159467946) is 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide is COc1ccc2c(c1)c(C(N)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cccc(Cl)c1F.
What is the InChIKey of 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide?
The InChIKey is LVKSWKCFOMXJNG-VFNWGFHPSA-N. The full InChI is InChI=1S/C25H24ClF2N3O4/c1-35-16-6-7-20-17(10-16)18(25(29)34)12-30(20)13-23(33)31-11-15(27)9-21(31)22(32)8-5-14-3-2-4-19(26)24(14)28/h2-4,6-7,10,12,15,21H,5,8-9,11,13H2,1H3,(H2,29,34)/t15-,21+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide?
1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide has a molecular weight of 503.93 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide is sourced from PubChem (CID 159467946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).