(2S)-N-(6-acetamidohexyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide

C21H30N4O3 — CID 10091557

IUPAC(2S)-N-(6-acetamidohexyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide
SMILESCC(=O)NCCCCCCNC(=O)[C@H](C)NC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H30N4O3/c1-15(21(28)23-12-8-4-3-7-11-22-16(2)26)25-20(27)13-17-14-24-19-10-6-5-9-18(17)19/h5-6,9-10,14-15,24H,3-4,7-8,11-13H2,1-2H3,(H,22,26)(H,23,28)(H,25,27)/t15-/m0/s1
InChIKeyXRXRXUHJWYGPRY-HNNXBMFYSA-N
MW386.50 g/mol
LogP2.03
Rot. Bonds11

About (2S)-N-(6-acetamidohexyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide

(2S)-N-(6-acetamidohexyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide (PubChem CID 10091557) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is (2S)-N-(6-acetamidohexyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(6-acetamidohexyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide
PubChem CID10091557
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name(2S)-N-(6-acetamidohexyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide
SMILESCC(=O)NCCCCCCNC(=O)[C@H](C)NC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H30N4O3/c1-15(21(28)23-12-8-4-3-7-11-22-16(2)26)25-20(27)13-17-14-24-19-10-6-5-9-18(17)19/h5-6,9-10,14-15,24H,3-4,7-8,11-13H2,1-2H3,(H,22,26)(H,23,28)(H,25,27)/t15-/m0/s1
InChIKeyXRXRXUHJWYGPRY-HNNXBMFYSA-N
XLogP2.03
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1H-indol-3-yl)butyl]acetamide
CID 132534601
(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-N-propylpropanamide
CID 27860985
N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide
CID 171139133
N-[3-[acetyl(propan-2-yl)amino]propyl]-2-(1H-indol-3-yl)acetamide
CID 47042094
N-[(2S)-2-hydroxypropyl]-2-(1H-indol-3-yl)acetamide
CID 39248120
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
N-but-3-yn-2-yl-2-(1H-indol-3-yl)acetamide
CID 114389821
2-acetamido-N-[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 23276981
2-[3-(1H-indol-3-yl)propanoylamino]-N-methylpropanamide
CID 47315730
propan-2-yl 2-[[6-acetamido-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
CID 150121799
hydroxylamine;6-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid
CID 70007907
(2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956120

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-acetamidohexyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-(6-acetamidohexyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide (CID 10091557) is (2S)-N-(6-acetamidohexyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(6-acetamidohexyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-(6-acetamidohexyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide is CC(=O)NCCCCCCNC(=O)[C@H](C)NC(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-N-(6-acetamidohexyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide?
The InChIKey is XRXRXUHJWYGPRY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-15(21(28)23-12-8-4-3-7-11-22-16(2)26)25-20(27)13-17-14-24-19-10-6-5-9-18(17)19/h5-6,9-10,14-15,24H,3-4,7-8,11-13H2,1-2H3,(H,22,26)(H,23,28)(H,25,27)/t15-/m0/s1.
What are the key properties of (2S)-N-(6-acetamidohexyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide?
(2S)-N-(6-acetamidohexyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide has a molecular weight of 386.50 g/mol, XLogP of 2.03, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-acetamidohexyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide is sourced from PubChem (CID 10091557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).