(2S)-2-acetamido-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide

C22H23F2N3O3 — CID 31239015

IUPAC(2S)-2-acetamido-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C22H23F2N3O3/c1-14(28)26-20(11-16-12-25-19-6-4-3-5-18(16)19)21(29)27(2)13-15-7-9-17(10-8-15)30-22(23)24/h3-10,12,20,22,25H,11,13H2,1-2H3,(H,26,28)/t20-/m0/s1
InChIKeyRKERLFKDICGUAC-FQEVSTJZSA-N
MW415.44 g/mol
LogP3.48
Rot. Bonds8

About (2S)-2-acetamido-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide

(2S)-2-acetamido-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide (PubChem CID 31239015) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
PubChem CID31239015
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name(2S)-2-acetamido-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C22H23F2N3O3/c1-14(28)26-20(11-16-12-25-19-6-4-3-5-18(16)19)21(29)27(2)13-15-7-9-17(10-8-15)30-22(23)24/h3-10,12,20,22,25H,11,13H2,1-2H3,(H,26,28)/t20-/m0/s1
InChIKeyRKERLFKDICGUAC-FQEVSTJZSA-N
XLogP3.48
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-N-benzyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 10736544
4-[[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-methylamino]methyl]-N-methylbenzamide
CID 8965686
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(1H-indol-3-yl)-N-methylacetamide
CID 2475782
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
CID 24547191
2-acetamido-N-(2-hydroxy-2-methylpropyl)-3-(1H-indol-3-yl)-N-methylpropanamide
CID 111543245
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-methyl-N-phenylpropanamide
CID 94102423
(2R)-2-acetamido-3-(1H-indol-3-yl)-N-methyl-N-(2-methyl-3-oxobutan-2-yl)propanamide
CID 164972019
N-[3-(1H-indol-3-yl)-1-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55650442
benzyl N-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24546888
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
benzyl N-[(2S)-1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24547965

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide?
The IUPAC name of (2S)-2-acetamido-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide (CID 31239015) is (2S)-2-acetamido-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide?
The canonical SMILES for (2S)-2-acetamido-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of (2S)-2-acetamido-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide?
The InChIKey is RKERLFKDICGUAC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-14(28)26-20(11-16-12-25-19-6-4-3-5-18(16)19)21(29)27(2)13-15-7-9-17(10-8-15)30-22(23)24/h3-10,12,20,22,25H,11,13H2,1-2H3,(H,26,28)/t20-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide?
(2S)-2-acetamido-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide has a molecular weight of 415.44 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide is sourced from PubChem (CID 31239015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).