3,3-bis(5-cyano-1H-indol-3-yl)-2-oxo-1H-indole-5-carbonitrile

C27H14N6O — CID 102419327

IUPAC3,3-bis(5-cyano-1H-indol-3-yl)-2-oxo-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)C(c1c[nH]c3ccc(C#N)cc13)(c1c[nH]c3ccc(C#N)cc13)C(=O)N2
InChIInChI=1S/C27H14N6O/c28-10-15-1-4-23-18(7-15)21(13-31-23)27(20-9-17(12-30)3-6-25(20)33-26(27)34)22-14-32-24-5-2-16(11-29)8-19(22)24/h1-9,13-14,31-32H,(H,33,34)
InChIKeyJRJOQSBBSXOFLT-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.55
Rot. Bonds2

About 3,3-bis(5-cyano-1H-indol-3-yl)-2-oxo-1H-indole-5-carbonitrile

3,3-bis(5-cyano-1H-indol-3-yl)-2-oxo-1H-indole-5-carbonitrile (PubChem CID 102419327) has the molecular formula C27H14N6O and a molecular weight of 438.45 g/mol. Its IUPAC name is 3,3-bis(5-cyano-1H-indol-3-yl)-2-oxo-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3,3-bis(5-cyano-1H-indol-3-yl)-2-oxo-1H-indole-5-carbonitrile
PubChem CID102419327
Molecular FormulaC27H14N6O
Molecular Weight438.45 g/mol
Exact Mass438.12
IUPAC Name3,3-bis(5-cyano-1H-indol-3-yl)-2-oxo-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)C(c1c[nH]c3ccc(C#N)cc13)(c1c[nH]c3ccc(C#N)cc13)C(=O)N2
InChIInChI=1S/C27H14N6O/c28-10-15-1-4-23-18(7-15)21(13-31-23)27(20-9-17(12-30)3-6-25(20)33-26(27)34)22-14-32-24-5-2-16(11-29)8-19(22)24/h1-9,13-14,31-32H,(H,33,34)
InChIKeyJRJOQSBBSXOFLT-UHFFFAOYSA-N
XLogP4.55
TPSA132.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-2-oxo-1H-indole-5-carbonitrile
CID 82490767
ethane;3-methyl-1H-indole-5-carbonitrile
CID 142817780
3-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-indole-5-carbonitrile
CID 69351268
3-acetyl-1H-indole-5-carbonitrile
CID 28505
3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
CID 103942640
6-fluoro-3,3-bis(6-fluoro-1H-indol-3-yl)-1H-indol-2-one
CID 102096954
3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile
CID 114015915
3-(4-methylphenyl)sulfanyl-1H-indole-5-carbonitrile
CID 132941166
(5-cyano-1H-indol-3-yl) 3-methylbutanoate
CID 174468857
3-(3,5-dichlorophenyl)sulfonyl-4-oxo-1H-quinoline-6-carbonitrile
CID 45498335
3-(5-cyano-1H-indol-3-yl)-2,3-dihydroxypropanoic acid
CID 170825364
3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile
CID 11333292

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(5-cyano-1H-indol-3-yl)-2-oxo-1H-indole-5-carbonitrile?
The IUPAC name of 3,3-bis(5-cyano-1H-indol-3-yl)-2-oxo-1H-indole-5-carbonitrile (CID 102419327) is 3,3-bis(5-cyano-1H-indol-3-yl)-2-oxo-1H-indole-5-carbonitrile.
What is the SMILES notation for 3,3-bis(5-cyano-1H-indol-3-yl)-2-oxo-1H-indole-5-carbonitrile?
The canonical SMILES for 3,3-bis(5-cyano-1H-indol-3-yl)-2-oxo-1H-indole-5-carbonitrile is N#Cc1ccc2c(c1)C(c1c[nH]c3ccc(C#N)cc13)(c1c[nH]c3ccc(C#N)cc13)C(=O)N2.
What is the InChIKey of 3,3-bis(5-cyano-1H-indol-3-yl)-2-oxo-1H-indole-5-carbonitrile?
The InChIKey is JRJOQSBBSXOFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14N6O/c28-10-15-1-4-23-18(7-15)21(13-31-23)27(20-9-17(12-30)3-6-25(20)33-26(27)34)22-14-32-24-5-2-16(11-29)8-19(22)24/h1-9,13-14,31-32H,(H,33,34).
What are the key properties of 3,3-bis(5-cyano-1H-indol-3-yl)-2-oxo-1H-indole-5-carbonitrile?
3,3-bis(5-cyano-1H-indol-3-yl)-2-oxo-1H-indole-5-carbonitrile has a molecular weight of 438.45 g/mol, XLogP of 4.55, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(5-cyano-1H-indol-3-yl)-2-oxo-1H-indole-5-carbonitrile is sourced from PubChem (CID 102419327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).