N-[1-(4-acetamido-2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide

C23H25ClN4O3 — CID 86945334

IUPACN-[1-(4-acetamido-2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCC(=O)Nc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)C)c(Cl)c1
InChIInChI=1S/C23H25ClN4O3/c1-13(2)22(30)28-21(10-15-12-25-19-7-5-4-6-17(15)19)23(31)27-20-9-8-16(11-18(20)24)26-14(3)29/h4-9,11-13,21,25H,10H2,1-3H3,(H,26,29)(H,27,31)(H,28,30)
InChIKeyHDUNIAMIHNBXCV-UHFFFAOYSA-N
MW440.93 g/mol
LogP4.10
Rot. Bonds7

About N-[1-(4-acetamido-2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide

N-[1-(4-acetamido-2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 86945334) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is N-[1-(4-acetamido-2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-(4-acetamido-2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
PubChem CID86945334
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC NameN-[1-(4-acetamido-2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCC(=O)Nc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)C)c(Cl)c1
InChIInChI=1S/C23H25ClN4O3/c1-13(2)22(30)28-21(10-15-12-25-19-7-5-4-6-17(15)19)23(31)27-20-9-8-16(11-18(20)24)26-14(3)29/h4-9,11-13,21,25H,10H2,1-3H3,(H,26,29)(H,27,31)(H,28,30)
InChIKeyHDUNIAMIHNBXCV-UHFFFAOYSA-N
XLogP4.10
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-N-(4-acetamido-3-methylphenyl)-3-(1H-indol-3-yl)propanamide
CID 46421755
2-acetamido-N-(3,5-dimethylphenyl)-3-(1H-indol-3-yl)propanamide
CID 51163813
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
N-[4-[[[3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55652089
2-chloro-N-[1-(3-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 24638904
ethyl N-[(2R)-1-(2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 46499919
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55928101
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-(3-iodophenyl)propanamide
CID 55937867
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
(2R)-N-(2,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide
CID 1104709
2-acetamido-N-[1-(2-chlorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 51163488

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetamido-2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The IUPAC name of N-[1-(4-acetamido-2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide (CID 86945334) is N-[1-(4-acetamido-2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[1-(4-acetamido-2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[1-(4-acetamido-2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide is CC(=O)Nc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)C)c(Cl)c1.
What is the InChIKey of N-[1-(4-acetamido-2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The InChIKey is HDUNIAMIHNBXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-13(2)22(30)28-21(10-15-12-25-19-7-5-4-6-17(15)19)23(31)27-20-9-8-16(11-18(20)24)26-14(3)29/h4-9,11-13,21,25H,10H2,1-3H3,(H,26,29)(H,27,31)(H,28,30).
What are the key properties of N-[1-(4-acetamido-2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
N-[1-(4-acetamido-2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 440.93 g/mol, XLogP of 4.10, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-acetamido-2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 86945334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).