3-[6-(2,5-dihydroxypyrrol-1-yl)-3-pyridinyl]-N-[1-(1H-indol-2-yl)ethyl]-N-methylprop-2-enamide

C23H22N4O3 — CID 91523757

IUPAC3-[6-(2,5-dihydroxypyrrol-1-yl)-3-pyridinyl]-N-[1-(1H-indol-2-yl)ethyl]-N-methylprop-2-enamide
SMILESCC(c1cc2ccccc2[nH]1)N(C)C(=O)C=Cc1ccc(-n2c(O)ccc2O)nc1
InChIInChI=1S/C23H22N4O3/c1-15(19-13-17-5-3-4-6-18(17)25-19)26(2)21(28)10-8-16-7-9-20(24-14-16)27-22(29)11-12-23(27)30/h3-15,25,29-30H,1-2H3
InChIKeyNAFSSQIAVFLUSE-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.00
Rot. Bonds5

About 3-[6-(2,5-dihydroxypyrrol-1-yl)-3-pyridinyl]-N-[1-(1H-indol-2-yl)ethyl]-N-methylprop-2-enamide

3-[6-(2,5-dihydroxypyrrol-1-yl)-3-pyridinyl]-N-[1-(1H-indol-2-yl)ethyl]-N-methylprop-2-enamide (PubChem CID 91523757) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[6-(2,5-dihydroxypyrrol-1-yl)-3-pyridinyl]-N-[1-(1H-indol-2-yl)ethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-[6-(2,5-dihydroxypyrrol-1-yl)-3-pyridinyl]-N-[1-(1H-indol-2-yl)ethyl]-N-methylprop-2-enamide
PubChem CID91523757
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name3-[6-(2,5-dihydroxypyrrol-1-yl)-3-pyridinyl]-N-[1-(1H-indol-2-yl)ethyl]-N-methylprop-2-enamide
SMILESCC(c1cc2ccccc2[nH]1)N(C)C(=O)C=Cc1ccc(-n2c(O)ccc2O)nc1
InChIInChI=1S/C23H22N4O3/c1-15(19-13-17-5-3-4-6-18(17)25-19)26(2)21(28)10-8-16-7-9-20(24-14-16)27-22(29)11-12-23(27)30/h3-15,25,29-30H,1-2H3
InChIKeyNAFSSQIAVFLUSE-UHFFFAOYSA-N
XLogP4.00
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-(propanoylamino)-3-pyridinyl]prop-2-enamide
CID 22593798
(E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-(2-oxopropylamino)-3-pyridinyl]prop-2-enamide
CID 22593783
(E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[6-[[2-(methylamino)-2-oxoethyl]amino]-3-pyridinyl]prop-2-enamide
CID 22139083
N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)prop-2-enamide
CID 89462838
(E)-3-[6-amino-5-(2-hydroxypropan-2-yl)-3-pyridinyl]-N-[1-(1H-indol-2-yl)ethyl]-N-methylprop-2-enamide
CID 66967206
(E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide
CID 66966425
2-amino-5-[3-[1-(1H-indol-2-yl)ethyl-methylamino]-3-oxoprop-1-enyl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
CID 66966332
(E)-3-(6-amino-3-pyridinyl)-N-[1-(1H-indol-3-yl)ethyl]-N-methylprop-2-enamide
CID 22593705
4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(1H-indol-2-yl)ethyl]-N-methylbenzamide
CID 95884884
(E)-N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 61044170
1-[2-[1-(1H-indol-2-yl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 70717535
N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-(trifluoromethyl)benzamide
CID 22722094

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,5-dihydroxypyrrol-1-yl)-3-pyridinyl]-N-[1-(1H-indol-2-yl)ethyl]-N-methylprop-2-enamide?
The IUPAC name of 3-[6-(2,5-dihydroxypyrrol-1-yl)-3-pyridinyl]-N-[1-(1H-indol-2-yl)ethyl]-N-methylprop-2-enamide (CID 91523757) is 3-[6-(2,5-dihydroxypyrrol-1-yl)-3-pyridinyl]-N-[1-(1H-indol-2-yl)ethyl]-N-methylprop-2-enamide.
What is the SMILES notation for 3-[6-(2,5-dihydroxypyrrol-1-yl)-3-pyridinyl]-N-[1-(1H-indol-2-yl)ethyl]-N-methylprop-2-enamide?
The canonical SMILES for 3-[6-(2,5-dihydroxypyrrol-1-yl)-3-pyridinyl]-N-[1-(1H-indol-2-yl)ethyl]-N-methylprop-2-enamide is CC(c1cc2ccccc2[nH]1)N(C)C(=O)C=Cc1ccc(-n2c(O)ccc2O)nc1.
What is the InChIKey of 3-[6-(2,5-dihydroxypyrrol-1-yl)-3-pyridinyl]-N-[1-(1H-indol-2-yl)ethyl]-N-methylprop-2-enamide?
The InChIKey is NAFSSQIAVFLUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-15(19-13-17-5-3-4-6-18(17)25-19)26(2)21(28)10-8-16-7-9-20(24-14-16)27-22(29)11-12-23(27)30/h3-15,25,29-30H,1-2H3.
What are the key properties of 3-[6-(2,5-dihydroxypyrrol-1-yl)-3-pyridinyl]-N-[1-(1H-indol-2-yl)ethyl]-N-methylprop-2-enamide?
3-[6-(2,5-dihydroxypyrrol-1-yl)-3-pyridinyl]-N-[1-(1H-indol-2-yl)ethyl]-N-methylprop-2-enamide has a molecular weight of 402.45 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,5-dihydroxypyrrol-1-yl)-3-pyridinyl]-N-[1-(1H-indol-2-yl)ethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 91523757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).