3-acetyl-1-[2-[(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid

C26H24ClF2N3O6 — CID 71042611

IUPAC3-acetyl-1-[2-[(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
SMILESCO[C@H]1[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Cn2cc(C(C)=O)c3ccc(C(=O)O)cc32)C[C@@H]1F
InChIInChI=1S/C26H24ClF2N3O6/c1-13(33)17-10-31(20-8-14(26(36)37)6-7-16(17)20)12-21(34)32-11-19(28)24(38-2)23(32)25(35)30-9-15-4-3-5-18(27)22(15)29/h3-8,10,19,23-24H,9,11-12H2,1-2H3,(H,30,35)(H,36,37)/t19-,23-,24+/m0/s1
InChIKeyTWUOTKZEKPTGSH-WDJPJFJCSA-N
MW547.94 g/mol
LogP3.21
Rot. Bonds8

About 3-acetyl-1-[2-[(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid

3-acetyl-1-[2-[(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 71042611) has the molecular formula C26H24ClF2N3O6 and a molecular weight of 547.94 g/mol. Its IUPAC name is 3-acetyl-1-[2-[(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1-[2-[(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
PubChem CID71042611
Molecular FormulaC26H24ClF2N3O6
Molecular Weight547.94 g/mol
Exact Mass547.13
IUPAC Name3-acetyl-1-[2-[(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
SMILESCO[C@H]1[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Cn2cc(C(C)=O)c3ccc(C(=O)O)cc32)C[C@@H]1F
InChIInChI=1S/C26H24ClF2N3O6/c1-13(33)17-10-31(20-8-14(26(36)37)6-7-16(17)20)12-21(34)32-11-19(28)24(38-2)23(32)25(35)30-9-15-4-3-5-18(27)22(15)29/h3-8,10,19,23-24H,9,11-12H2,1-2H3,(H,30,35)(H,36,37)/t19-,23-,24+/m0/s1
InChIKeyTWUOTKZEKPTGSH-WDJPJFJCSA-N
XLogP3.21
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.94
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid?
The IUPAC name of 3-acetyl-1-[2-[(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid (CID 71042611) is 3-acetyl-1-[2-[(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid.
What is the SMILES notation for 3-acetyl-1-[2-[(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid?
The canonical SMILES for 3-acetyl-1-[2-[(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid is CO[C@H]1[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Cn2cc(C(C)=O)c3ccc(C(=O)O)cc32)C[C@@H]1F.
What is the InChIKey of 3-acetyl-1-[2-[(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid?
The InChIKey is TWUOTKZEKPTGSH-WDJPJFJCSA-N. The full InChI is InChI=1S/C26H24ClF2N3O6/c1-13(33)17-10-31(20-8-14(26(36)37)6-7-16(17)20)12-21(34)32-11-19(28)24(38-2)23(32)25(35)30-9-15-4-3-5-18(27)22(15)29/h3-8,10,19,23-24H,9,11-12H2,1-2H3,(H,30,35)(H,36,37)/t19-,23-,24+/m0/s1.
What are the key properties of 3-acetyl-1-[2-[(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid?
3-acetyl-1-[2-[(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 547.94 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 71042611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).