1-[2-(3-amino-2-hydroxypropoxy)phenyl]-2-(1H-indol-4-yl)prop-2-en-1-one

C20H20N2O3 — CID 70449638

IUPAC1-[2-(3-amino-2-hydroxypropoxy)phenyl]-2-(1H-indol-4-yl)prop-2-en-1-one
SMILESC=C(C(=O)c1ccccc1OCC(O)CN)c1cccc2[nH]ccc12
InChIInChI=1S/C20H20N2O3/c1-13(15-6-4-7-18-16(15)9-10-22-18)20(24)17-5-2-3-8-19(17)25-12-14(23)11-21/h2-10,14,22-23H,1,11-12,21H2
InChIKeyGRTDDUAUTWTRBZ-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.76
Rot. Bonds7

About 1-[2-(3-amino-2-hydroxypropoxy)phenyl]-2-(1H-indol-4-yl)prop-2-en-1-one

1-[2-(3-amino-2-hydroxypropoxy)phenyl]-2-(1H-indol-4-yl)prop-2-en-1-one (PubChem CID 70449638) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[2-(3-amino-2-hydroxypropoxy)phenyl]-2-(1H-indol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(3-amino-2-hydroxypropoxy)phenyl]-2-(1H-indol-4-yl)prop-2-en-1-one
PubChem CID70449638
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name1-[2-(3-amino-2-hydroxypropoxy)phenyl]-2-(1H-indol-4-yl)prop-2-en-1-one
SMILESC=C(C(=O)c1ccccc1OCC(O)CN)c1cccc2[nH]ccc12
InChIInChI=1S/C20H20N2O3/c1-13(15-6-4-7-18-16(15)9-10-22-18)20(24)17-5-2-3-8-19(17)25-12-14(23)11-21/h2-10,14,22-23H,1,11-12,21H2
InChIKeyGRTDDUAUTWTRBZ-UHFFFAOYSA-N
XLogP2.76
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-(1H-indol-4-yloxy)propanoic acid
CID 13116553
2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile
CID 75432801
2-[4-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperazin-1-yl]benzoic acid
CID 19610469
[2-(3-chloropropoxy)phenyl]-(1H-indol-4-yl)methanone
CID 14880470
2-hydroxybenzoic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 67681123
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-(1H-indol-4-yl)propan-1-one
CID 3066297
(2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid
CID 131719694
(2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol
CID 95162634
1H-indole-4-carbonyl bromide
CID 175285982
1-amino-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 163771819
1-(1H-indol-4-yl)prop-2-en-1-one
CID 13333007
1H-indole-4-carbohydrazide
CID 43316644

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-amino-2-hydroxypropoxy)phenyl]-2-(1H-indol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-[2-(3-amino-2-hydroxypropoxy)phenyl]-2-(1H-indol-4-yl)prop-2-en-1-one (CID 70449638) is 1-[2-(3-amino-2-hydroxypropoxy)phenyl]-2-(1H-indol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-(3-amino-2-hydroxypropoxy)phenyl]-2-(1H-indol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-[2-(3-amino-2-hydroxypropoxy)phenyl]-2-(1H-indol-4-yl)prop-2-en-1-one is C=C(C(=O)c1ccccc1OCC(O)CN)c1cccc2[nH]ccc12.
What is the InChIKey of 1-[2-(3-amino-2-hydroxypropoxy)phenyl]-2-(1H-indol-4-yl)prop-2-en-1-one?
The InChIKey is GRTDDUAUTWTRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13(15-6-4-7-18-16(15)9-10-22-18)20(24)17-5-2-3-8-19(17)25-12-14(23)11-21/h2-10,14,22-23H,1,11-12,21H2.
What are the key properties of 1-[2-(3-amino-2-hydroxypropoxy)phenyl]-2-(1H-indol-4-yl)prop-2-en-1-one?
1-[2-(3-amino-2-hydroxypropoxy)phenyl]-2-(1H-indol-4-yl)prop-2-en-1-one has a molecular weight of 336.39 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-amino-2-hydroxypropoxy)phenyl]-2-(1H-indol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 70449638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).