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

C22H21F3N2O2 — CID 177116306

IUPAC(2S)-N-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutyl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)NC1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C22H21F3N2O2/c1-11(28)22(29)26-16-6-12(7-16)8-17-18-9-15(24)10-19(25)21(18)27-20(17)13-2-4-14(23)5-3-13/h2-5,9-12,16,27-28H,6-8H2,1H3,(H,26,29)/t11-,12?,16?/m0/s1
InChIKeyVPVYNGIVHPESGA-FZWSLVFFSA-N
MW402.42 g/mol
LogP4.07
Rot. Bonds5

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

(2S)-N-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutyl]-2-hydroxypropanamide (PubChem CID 177116306) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is (2S)-N-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutyl]-2-hydroxypropanamide
PubChem CID177116306
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name(2S)-N-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutyl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)NC1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C22H21F3N2O2/c1-11(28)22(29)26-16-6-12(7-16)8-17-18-9-15(24)10-19(25)21(18)27-20(17)13-2-4-14(23)5-3-13/h2-5,9-12,16,27-28H,6-8H2,1H3,(H,26,29)/t11-,12?,16?/m0/s1
InChIKeyVPVYNGIVHPESGA-FZWSLVFFSA-N
XLogP4.07
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxylic acid
CID 156816062
3-(cyclobutylmethyl)-5,7-difluoro-2-(4-fluorophenyl)-1H-indole
CID 156815770
(2S)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxypropanamide
CID 162389653
3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-(2,3-dihydroxy-2-methylpropyl)cyclobutane-1-carboxamide
CID 166008637
N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-hydroxy-3-methylbutanamide
CID 162390081
3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1-hydroxycyclopentyl)methyl]cyclobutane-1-carboxamide
CID 156816312
3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-(oxan-4-ylmethyl)cyclobutane-1-carboxamide
CID 156816294
N-[2-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutyl]ethyl]-5-methyl-1H-imidazole-4-carboxamide
CID 177116303
(2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid
CID 154961832
cyclopropyl-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]pyrrolidin-1-yl]methanone
CID 162389674
(2R)-N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-2-methoxypropanamide
CID 166579586
3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[2-(3-methyl-2-oxopyrrolidin-3-yl)ethyl]cyclobutane-1-carboxamide
CID 166687193

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutyl]-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutyl]-2-hydroxypropanamide (CID 177116306) is (2S)-N-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutyl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutyl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutyl]-2-hydroxypropanamide is C[C@H](O)C(=O)NC1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1.
What is the InChIKey of (2S)-N-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutyl]-2-hydroxypropanamide?
The InChIKey is VPVYNGIVHPESGA-FZWSLVFFSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-11(28)22(29)26-16-6-12(7-16)8-17-18-9-15(24)10-19(25)21(18)27-20(17)13-2-4-14(23)5-3-13/h2-5,9-12,16,27-28H,6-8H2,1H3,(H,26,29)/t11-,12?,16?/m0/s1.
What are the key properties of (2S)-N-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutyl]-2-hydroxypropanamide?
(2S)-N-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutyl]-2-hydroxypropanamide has a molecular weight of 402.42 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutyl]-2-hydroxypropanamide is sourced from PubChem (CID 177116306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).