4-[[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-methylamino]methyl]-N-methylbenzamide

C23H26N4O3 — CID 8965686

IUPAC4-[[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)cc1
InChIInChI=1S/C23H26N4O3/c1-15(28)26-21(12-18-13-25-20-7-5-4-6-19(18)20)23(30)27(3)14-16-8-10-17(11-9-16)22(29)24-2/h4-11,13,21,25H,12,14H2,1-3H3,(H,24,29)(H,26,28)/t21-/m0/s1
InChIKeyVABUGDZHCRVTAM-NRFANRHFSA-N
MW406.49 g/mol
LogP2.23
Rot. Bonds7

About 4-[[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-methylamino]methyl]-N-methylbenzamide

4-[[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 8965686) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-methylamino]methyl]-N-methylbenzamide
PubChem CID8965686
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name4-[[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)cc1
InChIInChI=1S/C23H26N4O3/c1-15(28)26-21(12-18-13-25-20-7-5-4-6-19(18)20)23(30)27(3)14-16-8-10-17(11-9-16)22(29)24-2/h4-11,13,21,25H,12,14H2,1-3H3,(H,24,29)(H,26,28)/t21-/m0/s1
InChIKeyVABUGDZHCRVTAM-NRFANRHFSA-N
XLogP2.23
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-N-benzyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 10736544
(2S)-2-acetamido-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 31239015
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-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
N-[(2R)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]quinoline-3-carboxamide
CID 15104627
4-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide
CID 55815927
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)-3-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
CID 24547191
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

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-methylamino]methyl]-N-methylbenzamide (CID 8965686) is 4-[[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)cc1.
What is the InChIKey of 4-[[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is VABUGDZHCRVTAM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15(28)26-21(12-18-13-25-20-7-5-4-6-19(18)20)23(30)27(3)14-16-8-10-17(11-9-16)22(29)24-2/h4-11,13,21,25H,12,14H2,1-3H3,(H,24,29)(H,26,28)/t21-/m0/s1.
What are the key properties of 4-[[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-methylamino]methyl]-N-methylbenzamide?
4-[[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 406.49 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 8965686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).