(2R)-2-(2-methylfuran-3-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile

C18H14N2O3 — CID 98449853

IUPAC(2R)-2-(2-methylfuran-3-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
SMILESCc1[nH]c2ccccc2c1C(=O)[C@@H](C#N)C(=O)c1ccoc1C
InChIInChI=1S/C18H14N2O3/c1-10-16(13-5-3-4-6-15(13)20-10)18(22)14(9-19)17(21)12-7-8-23-11(12)2/h3-8,14,20H,1-2H3/t14-/m0/s1
InChIKeyRSRRWQCXEFYCDM-AWEZNQCLSA-N
MW306.32 g/mol
LogP3.58
Rot. Bonds4

About (2R)-2-(2-methylfuran-3-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile

(2R)-2-(2-methylfuran-3-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile (PubChem CID 98449853) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is (2R)-2-(2-methylfuran-3-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-(2-methylfuran-3-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
PubChem CID98449853
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name(2R)-2-(2-methylfuran-3-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
SMILESCc1[nH]c2ccccc2c1C(=O)[C@@H](C#N)C(=O)c1ccoc1C
InChIInChI=1S/C18H14N2O3/c1-10-16(13-5-3-4-6-15(13)20-10)18(22)14(9-19)17(21)12-7-8-23-11(12)2/h3-8,14,20H,1-2H3/t14-/m0/s1
InChIKeyRSRRWQCXEFYCDM-AWEZNQCLSA-N
XLogP3.58
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxy-4-methylbenzoyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
CID 60584722
2-(cyclohex-3-ene-1-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
CID 51085287
(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2405282
(2R)-2-(2-methylfuran-3-carbonyl)-3-(3-methyl-1-phenylpyrazol-4-yl)-3-oxopropanenitrile
CID 98130243
(2S)-2-(2-methyl-1H-indole-3-carbonyl)-3-oxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanenitrile
CID 98448713
3,3,3-trifluoro-1-(2-methyl-1H-indol-3-yl)-2-(trifluoromethyl)propan-1-one
CID 103309361
N,2-dimethyl-1H-indole-3-carboxamide
CID 20800690
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] furan-2-carboxylate
CID 16540533
CID 170645728
CID 170645728
4-(2-methyl-1H-indole-3-carbonyl)benzonitrile
CID 10422724
2-ethyl-3-methyl-1-(2-methyl-1H-indol-3-yl)butan-1-one
CID 82254393
2-methyl-1-(2-methyl-1H-indol-3-yl)pentan-1-one
CID 43161219

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methylfuran-3-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile?
The IUPAC name of (2R)-2-(2-methylfuran-3-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile (CID 98449853) is (2R)-2-(2-methylfuran-3-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-(2-methylfuran-3-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-(2-methylfuran-3-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile is Cc1[nH]c2ccccc2c1C(=O)[C@@H](C#N)C(=O)c1ccoc1C.
What is the InChIKey of (2R)-2-(2-methylfuran-3-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile?
The InChIKey is RSRRWQCXEFYCDM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-10-16(13-5-3-4-6-15(13)20-10)18(22)14(9-19)17(21)12-7-8-23-11(12)2/h3-8,14,20H,1-2H3/t14-/m0/s1.
What are the key properties of (2R)-2-(2-methylfuran-3-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile?
(2R)-2-(2-methylfuran-3-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile has a molecular weight of 306.32 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methylfuran-3-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 98449853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).