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

C21H21N5O2 — CID 89462838

IUPACN-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)prop-2-enamide
SMILESCC(c1cc2ccccc2[nH]1)N(C)C(=O)C=Cc1cnc2[nH]c(=O)n(C)c2c1
InChIInChI=1S/C21H21N5O2/c1-13(17-11-15-6-4-5-7-16(15)23-17)25(2)19(27)9-8-14-10-18-20(22-12-14)24-21(28)26(18)3/h4-13,23H,1-3H3,(H,22,24,28)
InChIKeyAANJDBXVQJMUPZ-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.98
Rot. Bonds4

About 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

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 (PubChem CID 89462838) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)prop-2-enamide
PubChem CID89462838
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC NameN-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)prop-2-enamide
SMILESCC(c1cc2ccccc2[nH]1)N(C)C(=O)C=Cc1cnc2[nH]c(=O)n(C)c2c1
InChIInChI=1S/C21H21N5O2/c1-13(17-11-15-6-4-5-7-16(15)23-17)25(2)19(27)9-8-14-10-18-20(22-12-14)24-21(28)26(18)3/h4-13,23H,1-3H3,(H,22,24,28)
InChIKeyAANJDBXVQJMUPZ-UHFFFAOYSA-N
XLogP2.98
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(c1cc2ccccc2[nH]1)N(C)C(=O)C=Cc1cnc2[nH]c(=O)n(C)c2c1.
What is the InChIKey of 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?
The InChIKey is AANJDBXVQJMUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-13(17-11-15-6-4-5-7-16(15)23-17)25(2)19(27)9-8-14-10-18-20(22-12-14)24-21(28)26(18)3/h4-13,23H,1-3H3,(H,22,24,28).
What are the key properties of 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?
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 has a molecular weight of 375.43 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89462838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).