2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide

C18H19N3O2 — CID 2876550

IUPAC2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCc1[nH]c2ccccc2c1C=C(C#N)C(=O)NCC1CCCO1
InChIInChI=1S/C18H19N3O2/c1-12-16(15-6-2-3-7-17(15)21-12)9-13(10-19)18(22)20-11-14-5-4-8-23-14/h2-3,6-7,9,14,21H,4-5,8,11H2,1H3,(H,20,22)
InChIKeyPRRRJWKIQQGFCY-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.68
Rot. Bonds4

About 2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide

2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 2876550) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID2876550
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCc1[nH]c2ccccc2c1C=C(C#N)C(=O)NCC1CCCO1
InChIInChI=1S/C18H19N3O2/c1-12-16(15-6-2-3-7-17(15)21-12)9-13(10-19)18(22)20-11-14-5-4-8-23-14/h2-3,6-7,9,14,21H,4-5,8,11H2,1H3,(H,20,22)
InChIKeyPRRRJWKIQQGFCY-UHFFFAOYSA-N
XLogP2.68
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 21212314
(Z)-3-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 39358595
(Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789351
(E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide
CID 1275000
(Z)-2-cyano-N-(3-methoxypropyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enamide
CID 7275678
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789332
2-cyano-N-(oxolan-2-ylmethyl)-3-pyridin-4-ylprop-2-enamide
CID 3743804
(E)-2-cyano-3-(3-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768200
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128367
2-cyano-N-(oxolan-2-ylmethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3118606
(E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 1117826

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 2876550) is 2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide is Cc1[nH]c2ccccc2c1C=C(C#N)C(=O)NCC1CCCO1.
What is the InChIKey of 2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is PRRRJWKIQQGFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-12-16(15-6-2-3-7-17(15)21-12)9-13(10-19)18(22)20-11-14-5-4-8-23-14/h2-3,6-7,9,14,21H,4-5,8,11H2,1H3,(H,20,22).
What are the key properties of 2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 309.37 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 2876550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).