3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid

C26H23ClF2N2O5 — CID 160966203

IUPAC3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCc2cc(C(=O)O)cc(Cl)c2F)c2ccccc12
InChIInChI=1S/C26H23ClF2N2O5/c1-14(32)19-12-30(21-5-3-2-4-18(19)21)13-24(34)31-11-17(28)10-22(31)23(33)7-6-15-8-16(26(35)36)9-20(27)25(15)29/h2-5,8-9,12,17,22H,6-7,10-11,13H2,1H3,(H,35,36)/t17-,22+/m1/s1
InChIKeySXQTWZNOHKCOSA-VGSWGCGISA-N
MW516.93 g/mol
LogP4.48
Rot. Bonds8

About 3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid

3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid (PubChem CID 160966203) has the molecular formula C26H23ClF2N2O5 and a molecular weight of 516.93 g/mol. Its IUPAC name is 3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid
PubChem CID160966203
Molecular FormulaC26H23ClF2N2O5
Molecular Weight516.93 g/mol
Exact Mass516.13
IUPAC Name3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCc2cc(C(=O)O)cc(Cl)c2F)c2ccccc12
InChIInChI=1S/C26H23ClF2N2O5/c1-14(32)19-12-30(21-5-3-2-4-18(19)21)13-24(34)31-11-17(28)10-22(31)23(33)7-6-15-8-16(26(35)36)9-20(27)25(15)29/h2-5,8-9,12,17,22H,6-7,10-11,13H2,1H3,(H,35,36)/t17-,22+/m1/s1
InChIKeySXQTWZNOHKCOSA-VGSWGCGISA-N
XLogP4.48
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.93
LogP ≤ 54.48
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
3-[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid
CID 158535883
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
1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide
CID 159467946
3-acetyl-1-[2-[(2S,3S,4S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
CID 147441291
3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
CID 160936089
methyl 3-acetyl-1-[2-[(2R,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118341459
1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,4-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 123785533
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-oxo-phenylphosphanium
CID 121447635
[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenylphosphinic acid
CID 123887546
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-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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid?
The IUPAC name of 3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid (CID 160966203) is 3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid.
What is the SMILES notation for 3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid?
The canonical SMILES for 3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCc2cc(C(=O)O)cc(Cl)c2F)c2ccccc12.
What is the InChIKey of 3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid?
The InChIKey is SXQTWZNOHKCOSA-VGSWGCGISA-N. The full InChI is InChI=1S/C26H23ClF2N2O5/c1-14(32)19-12-30(21-5-3-2-4-18(19)21)13-24(34)31-11-17(28)10-22(31)23(33)7-6-15-8-16(26(35)36)9-20(27)25(15)29/h2-5,8-9,12,17,22H,6-7,10-11,13H2,1H3,(H,35,36)/t17-,22+/m1/s1.
What are the key properties of 3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid?
3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid has a molecular weight of 516.93 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid is sourced from PubChem (CID 160966203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).