(2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide

C20H19Cl2N3O2 — CID 35806397

IUPAC(2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2N3O2/c1-12(26)25-19(8-14-11-23-18-5-3-2-4-16(14)18)20(27)24-10-13-6-7-15(21)9-17(13)22/h2-7,9,11,19,23H,8,10H2,1H3,(H,24,27)(H,25,26)/t19-/m0/s1
InChIKeyQIXWXQVKJSKUKK-IBGZPJMESA-N
MW404.30 g/mol
LogP3.84
Rot. Bonds6

About (2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide

(2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 35806397) has the molecular formula C20H19Cl2N3O2 and a molecular weight of 404.30 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
PubChem CID35806397
Molecular FormulaC20H19Cl2N3O2
Molecular Weight404.30 g/mol
Exact Mass403.09
IUPAC Name(2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2N3O2/c1-12(26)25-19(8-14-11-23-18-5-3-2-4-16(14)18)20(27)24-10-13-6-7-15(21)9-17(13)22/h2-7,9,11,19,23H,8,10H2,1H3,(H,24,27)(H,25,26)/t19-/m0/s1
InChIKeyQIXWXQVKJSKUKK-IBGZPJMESA-N
XLogP3.84
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-acetamido-N-[(2-fluorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 2206716
N-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide
CID 46442024
2-acetamido-3-(1H-indol-3-yl)-N-(1H-indol-2-ylmethyl)propanamide
CID 47086404
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
2-acetamido-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(1H-indol-3-yl)propanamide
CID 55636976
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 39978358
(2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide
CID 990959
2-acetamido-N-[1-(2-chlorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 51163488
2-acetamido-3-(1H-indol-3-yl)-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 74629777
2-acetamido-N-(1H-benzimidazol-2-ylmethyl)-3-(1H-indol-3-yl)propanamide
CID 78790797
N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide
CID 15338224
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide (CID 35806397) is (2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is QIXWXQVKJSKUKK-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19Cl2N3O2/c1-12(26)25-19(8-14-11-23-18-5-3-2-4-16(14)18)20(27)24-10-13-6-7-15(21)9-17(13)22/h2-7,9,11,19,23H,8,10H2,1H3,(H,24,27)(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide?
(2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 404.30 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 35806397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).