(E)-3-(6-acetamido-3-pyridinyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide

C21H22N4O2 — CID 6539894

IUPAC(E)-3-(6-acetamido-3-pyridinyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)N(C)Cc2cc3ccccc3n2C)cn1
InChIInChI=1S/C21H22N4O2/c1-15(26)23-20-10-8-16(13-22-20)9-11-21(27)24(2)14-18-12-17-6-4-5-7-19(17)25(18)3/h4-13H,14H2,1-3H3,(H,22,23,26)/b11-9+
InChIKeySDZCXBKHEBVJTI-PKNBQFBNSA-N
MW362.43 g/mol
LogP3.20
Rot. Bonds5

About (E)-3-(6-acetamido-3-pyridinyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide

(E)-3-(6-acetamido-3-pyridinyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide (PubChem CID 6539894) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (E)-3-(6-acetamido-3-pyridinyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-acetamido-3-pyridinyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
PubChem CID6539894
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(E)-3-(6-acetamido-3-pyridinyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)N(C)Cc2cc3ccccc3n2C)cn1
InChIInChI=1S/C21H22N4O2/c1-15(26)23-20-10-8-16(13-22-20)9-11-21(27)24(2)14-18-12-17-6-4-5-7-19(17)25(18)3/h4-13H,14H2,1-3H3,(H,22,23,26)/b11-9+
InChIKeySDZCXBKHEBVJTI-PKNBQFBNSA-N
XLogP3.20
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
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 (E)-3-(6-acetamido-3-pyridinyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-acetamido-3-pyridinyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide (CID 6539894) is (E)-3-(6-acetamido-3-pyridinyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-acetamido-3-pyridinyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-acetamido-3-pyridinyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide is CC(=O)Nc1ccc(/C=C/C(=O)N(C)Cc2cc3ccccc3n2C)cn1.
What is the InChIKey of (E)-3-(6-acetamido-3-pyridinyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide?
The InChIKey is SDZCXBKHEBVJTI-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15(26)23-20-10-8-16(13-22-20)9-11-21(27)24(2)14-18-12-17-6-4-5-7-19(17)25(18)3/h4-13H,14H2,1-3H3,(H,22,23,26)/b11-9+.
What are the key properties of (E)-3-(6-acetamido-3-pyridinyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide?
(E)-3-(6-acetamido-3-pyridinyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide has a molecular weight of 362.43 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-acetamido-3-pyridinyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 6539894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).