1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]indole-4-carbonitrile

C16H13N3O — CID 107918805

IUPAC1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]indole-4-carbonitrile
SMILESCn1cccc1C(=O)Cn1ccc2c(C#N)cccc21
InChIInChI=1S/C16H13N3O/c1-18-8-3-6-15(18)16(20)11-19-9-7-13-12(10-17)4-2-5-14(13)19/h2-9H,11H2,1H3
InChIKeyDKLHBVOZSPIGMD-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.73
Rot. Bonds3

About 1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]indole-4-carbonitrile

1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]indole-4-carbonitrile (PubChem CID 107918805) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]indole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]indole-4-carbonitrile
PubChem CID107918805
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]indole-4-carbonitrile
SMILESCn1cccc1C(=O)Cn1ccc2c(C#N)cccc21
InChIInChI=1S/C16H13N3O/c1-18-8-3-6-15(18)16(20)11-19-9-7-13-12(10-17)4-2-5-14(13)19/h2-9H,11H2,1H3
InChIKeyDKLHBVOZSPIGMD-UHFFFAOYSA-N
XLogP2.73
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromoindol-1-yl)-1-(1-methylpyrrol-2-yl)ethanone
CID 113292195
2-(4-cyanoindol-1-yl)acetic acid
CID 28947083
1-[2-(2-chlorophenyl)-2-oxoethyl]indole-4-carbonitrile
CID 107918801
2-(4-cyanoindol-1-yl)-N-(cyanomethyl)acetamide
CID 114015835
1-(3-methyl-2-oxopentyl)indole-4-carbonitrile
CID 107918780
2-(4-cyanoindol-1-yl)-N-pentan-3-ylacetamide
CID 107919141
2-(4-cyanoindol-1-yl)-N-pentan-2-ylacetamide
CID 107919108
1-(3-hydroxybutyl)indole-4-carbonitrile
CID 107918979
1-(3-methylbut-3-enyl)indole-4-carbonitrile
CID 107919182
1-(2-aminoethyl)indole-4-carbonitrile
CID 103846349
3-(4-cyanoindol-1-yl)propanehydrazide
CID 107919610
1-(4-aminobutyl)indole-4-carbonitrile
CID 107918909

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]indole-4-carbonitrile?
The IUPAC name of 1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]indole-4-carbonitrile (CID 107918805) is 1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]indole-4-carbonitrile.
What is the SMILES notation for 1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]indole-4-carbonitrile?
The canonical SMILES for 1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]indole-4-carbonitrile is Cn1cccc1C(=O)Cn1ccc2c(C#N)cccc21.
What is the InChIKey of 1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]indole-4-carbonitrile?
The InChIKey is DKLHBVOZSPIGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c1-18-8-3-6-15(18)16(20)11-19-9-7-13-12(10-17)4-2-5-14(13)19/h2-9H,11H2,1H3.
What are the key properties of 1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]indole-4-carbonitrile?
1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]indole-4-carbonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]indole-4-carbonitrile is sourced from PubChem (CID 107918805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).