(2S)-2-acetamido-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-hydroxypropanamide

C24H24F3N3O3 — CID 166579563

IUPAC(2S)-2-acetamido-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-hydroxypropanamide
SMILESCC(=O)N[C@@H](CO)C(=O)NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C24H24F3N3O3/c1-12(32)29-20(11-31)24(33)28-10-13-6-15(7-13)21-18-8-17(26)9-19(27)23(18)30-22(21)14-2-4-16(25)5-3-14/h2-5,8-9,13,15,20,30-31H,6-7,10-11H2,1H3,(H,28,33)(H,29,32)/t13?,15?,20-/m0/s1
InChIKeyDKHXUYDLTMLUAA-IELXDLANSA-N
MW459.47 g/mol
LogP3.36
Rot. Bonds7

About (2S)-2-acetamido-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-hydroxypropanamide

(2S)-2-acetamido-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-hydroxypropanamide (PubChem CID 166579563) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-hydroxypropanamide
PubChem CID166579563
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name(2S)-2-acetamido-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-hydroxypropanamide
SMILESCC(=O)N[C@@H](CO)C(=O)NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C24H24F3N3O3/c1-12(32)29-20(11-31)24(33)28-10-13-6-15(7-13)21-18-8-17(26)9-19(27)23(18)30-22(21)14-2-4-16(25)5-3-14/h2-5,8-9,13,15,20,30-31H,6-7,10-11H2,1H3,(H,28,33)(H,29,32)/t13?,15?,20-/m0/s1
InChIKeyDKHXUYDLTMLUAA-IELXDLANSA-N
XLogP3.36
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-hydroxypropanamide?
The IUPAC name of (2S)-2-acetamido-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-hydroxypropanamide (CID 166579563) is (2S)-2-acetamido-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-hydroxypropanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-hydroxypropanamide?
The canonical SMILES for (2S)-2-acetamido-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-hydroxypropanamide is CC(=O)N[C@@H](CO)C(=O)NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1.
What is the InChIKey of (2S)-2-acetamido-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-hydroxypropanamide?
The InChIKey is DKHXUYDLTMLUAA-IELXDLANSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-12(32)29-20(11-31)24(33)28-10-13-6-15(7-13)21-18-8-17(26)9-19(27)23(18)30-22(21)14-2-4-16(25)5-3-14/h2-5,8-9,13,15,20,30-31H,6-7,10-11H2,1H3,(H,28,33)(H,29,32)/t13?,15?,20-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-hydroxypropanamide?
(2S)-2-acetamido-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-hydroxypropanamide has a molecular weight of 459.47 g/mol, XLogP of 3.36, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-hydroxypropanamide is sourced from PubChem (CID 166579563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).