2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indol-3-yl]-N-(propan-2-ylideneamino)acetamide

C20H30N4O3 — CID 56695967

IUPAC2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indol-3-yl]-N-(propan-2-ylideneamino)acetamide
SMILESCC(C)=NNC(=O)Cc1c[nH]c2ccc(OCC(O)CNC(C)(C)C)cc12
InChIInChI=1S/C20H30N4O3/c1-13(2)23-24-19(26)8-14-10-21-18-7-6-16(9-17(14)18)27-12-15(25)11-22-20(3,4)5/h6-7,9-10,15,21-22,25H,8,11-12H2,1-5H3,(H,24,26)
InChIKeyISKXSYUDOJQXDE-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.35
Rot. Bonds8

About 2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indol-3-yl]-N-(propan-2-ylideneamino)acetamide

2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indol-3-yl]-N-(propan-2-ylideneamino)acetamide (PubChem CID 56695967) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indol-3-yl]-N-(propan-2-ylideneamino)acetamide.

Molecular Properties

Compound Name2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indol-3-yl]-N-(propan-2-ylideneamino)acetamide
PubChem CID56695967
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indol-3-yl]-N-(propan-2-ylideneamino)acetamide
SMILESCC(C)=NNC(=O)Cc1c[nH]c2ccc(OCC(O)CNC(C)(C)C)cc12
InChIInChI=1S/C20H30N4O3/c1-13(2)23-24-19(26)8-14-10-21-18-7-6-16(9-17(14)18)27-12-15(25)11-22-20(3,4)5/h6-7,9-10,15,21-22,25H,8,11-12H2,1-5H3,(H,24,26)
InChIKeyISKXSYUDOJQXDE-UHFFFAOYSA-N
XLogP2.35
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[5-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1H-indol-3-yl]ethyl]acetamide
CID 901727
N-(2-hydroxypropyl)-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 78872247
tert-butyl-[(2R)-2-hydroxy-3-[[3-[2-oxo-2-(2-propan-2-ylidenehydrazinyl)ethyl]-1H-indol-4-yl]oxy]propyl]azanium
CID 7125287
1-(tert-butylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 2769824
N-[(2R)-2-hydroxy-3-phenylpropyl]-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 95598350
2-(5-methoxy-1H-indol-3-yl)-N-propan-2-ylacetamide
CID 110847876
N-[2-(tert-butylamino)-2-oxoethyl]-2-(5-methoxy-1H-indol-3-yl)-N-methylacetamide
CID 86985649
4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide
CID 135719350
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-phenoxypropan-2-ol
CID 12619618
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(3-methylphenoxy)propan-2-ol
CID 23330538
1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol
CID 115476132
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indol-3-yl]-N-(propan-2-ylideneamino)acetamide?
The IUPAC name of 2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indol-3-yl]-N-(propan-2-ylideneamino)acetamide (CID 56695967) is 2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indol-3-yl]-N-(propan-2-ylideneamino)acetamide.
What is the SMILES notation for 2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indol-3-yl]-N-(propan-2-ylideneamino)acetamide?
The canonical SMILES for 2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indol-3-yl]-N-(propan-2-ylideneamino)acetamide is CC(C)=NNC(=O)Cc1c[nH]c2ccc(OCC(O)CNC(C)(C)C)cc12.
What is the InChIKey of 2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indol-3-yl]-N-(propan-2-ylideneamino)acetamide?
The InChIKey is ISKXSYUDOJQXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-13(2)23-24-19(26)8-14-10-21-18-7-6-16(9-17(14)18)27-12-15(25)11-22-20(3,4)5/h6-7,9-10,15,21-22,25H,8,11-12H2,1-5H3,(H,24,26).
What are the key properties of 2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indol-3-yl]-N-(propan-2-ylideneamino)acetamide?
2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indol-3-yl]-N-(propan-2-ylideneamino)acetamide has a molecular weight of 374.49 g/mol, XLogP of 2.35, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indol-3-yl]-N-(propan-2-ylideneamino)acetamide is sourced from PubChem (CID 56695967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).