N-[(3,4-dihydroxyphenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide

C19H20N2O3 — CID 70160522

IUPACN-[(3,4-dihydroxyphenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide
SMILESCC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(O)c(O)c1
InChIInChI=1S/C19H20N2O3/c1-12(8-14-11-20-16-5-3-2-4-15(14)16)19(24)21-10-13-6-7-17(22)18(23)9-13/h2-7,9,11-12,20,22-23H,8,10H2,1H3,(H,21,24)
InChIKeyUSPQTYMBQHHTND-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.07
Rot. Bonds5

About N-[(3,4-dihydroxyphenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide

N-[(3,4-dihydroxyphenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide (PubChem CID 70160522) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[(3,4-dihydroxyphenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3,4-dihydroxyphenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide
PubChem CID70160522
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC NameN-[(3,4-dihydroxyphenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide
SMILESCC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(O)c(O)c1
InChIInChI=1S/C19H20N2O3/c1-12(8-14-11-20-16-5-3-2-4-15(14)16)19(24)21-10-13-6-7-17(22)18(23)9-13/h2-7,9,11-12,20,22-23H,8,10H2,1H3,(H,21,24)
InChIKeyUSPQTYMBQHHTND-UHFFFAOYSA-N
XLogP3.07
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(1H-indol-3-yl)-2-methyl-N-(2-pyrrol-1-ylethyl)propanamide
CID 70159109
methyl 2-hydroxy-4-[[[2-[[1-[(3-hydroxy-4-methoxycarbonylphenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]disulfanyl]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzoate
CID 19424231
3-(1H-indol-3-yl)-2-methyl-N-(2-methyl-2-phenylpropyl)propanamide
CID 70207530
ethyl 2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]acetate
CID 58406243
4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid
CID 115164587
tert-butyl N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 18711626
N-[4-[[[3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55652089
2-amino-3-(1H-indol-3-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 57128204
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 110286534
3-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide
CID 112522401
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyphenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide?
The IUPAC name of N-[(3,4-dihydroxyphenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide (CID 70160522) is N-[(3,4-dihydroxyphenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide.
What is the SMILES notation for N-[(3,4-dihydroxyphenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide?
The canonical SMILES for N-[(3,4-dihydroxyphenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide is CC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(O)c(O)c1.
What is the InChIKey of N-[(3,4-dihydroxyphenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide?
The InChIKey is USPQTYMBQHHTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-12(8-14-11-20-16-5-3-2-4-15(14)16)19(24)21-10-13-6-7-17(22)18(23)9-13/h2-7,9,11-12,20,22-23H,8,10H2,1H3,(H,21,24).
What are the key properties of N-[(3,4-dihydroxyphenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide?
N-[(3,4-dihydroxyphenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide has a molecular weight of 324.38 g/mol, XLogP of 3.07, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyphenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide is sourced from PubChem (CID 70160522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).