lithium;4-(5-acetylindol-1-yl)benzonitrile;1-(4-carbamoylphenyl)indole-5-carboxylic acid;1-(4-cyanophenyl)indole-5-carboxylic acid;hydroxide

C49H35LiN6O7 — CID 158326294

IUPAClithium;4-(5-acetylindol-1-yl)benzonitrile;1-(4-carbamoylphenyl)indole-5-carboxylic acid;1-(4-cyanophenyl)indole-5-carboxylic acid;hydroxide
SMILESCC(=O)c1ccc2c(ccn2-c2ccc(C#N)cc2)c1.N#Cc1ccc(-n2ccc3cc(C(=O)O)ccc32)cc1.NC(=O)c1ccc(-n2ccc3cc(C(=O)O)ccc32)cc1.[Li+].[OH-]
InChIInChI=1S/C17H12N2O.C16H12N2O3.C16H10N2O2.Li.H2O/c1-12(20)14-4-7-17-15(10-14)8-9-19(17)16-5-2-13(11-18)3-6-16;17-15(19)10-1-4-13(5-2-10)18-8-7-11-9-12(16(20)21)3-6-14(11)18;17-10-11-1-4-14(5-2-11)18-8-7-12-9-13(16(19)20)3-6-15(12)18;;/h2-10H,1H3;1-9H,(H2,17,19)(H,20,21);1-9H,(H,19,20);;1H2/q;;;+1;/p-1
InChIKeyGPLHQICFIPNFDN-UHFFFAOYSA-M
MW826.79 g/mol
LogP6.16
Rot. Bonds7

About lithium;4-(5-acetylindol-1-yl)benzonitrile;1-(4-carbamoylphenyl)indole-5-carboxylic acid;1-(4-cyanophenyl)indole-5-carboxylic acid;hydroxide

lithium;4-(5-acetylindol-1-yl)benzonitrile;1-(4-carbamoylphenyl)indole-5-carboxylic acid;1-(4-cyanophenyl)indole-5-carboxylic acid;hydroxide (PubChem CID 158326294) has the molecular formula C49H35LiN6O7 and a molecular weight of 826.79 g/mol. Its IUPAC name is lithium;4-(5-acetylindol-1-yl)benzonitrile;1-(4-carbamoylphenyl)indole-5-carboxylic acid;1-(4-cyanophenyl)indole-5-carboxylic acid;hydroxide.

Molecular Properties

Compound Namelithium;4-(5-acetylindol-1-yl)benzonitrile;1-(4-carbamoylphenyl)indole-5-carboxylic acid;1-(4-cyanophenyl)indole-5-carboxylic acid;hydroxide
PubChem CID158326294
Molecular FormulaC49H35LiN6O7
Molecular Weight826.79 g/mol
Exact Mass826.27
IUPAC Namelithium;4-(5-acetylindol-1-yl)benzonitrile;1-(4-carbamoylphenyl)indole-5-carboxylic acid;1-(4-cyanophenyl)indole-5-carboxylic acid;hydroxide
SMILESCC(=O)c1ccc2c(ccn2-c2ccc(C#N)cc2)c1.N#Cc1ccc(-n2ccc3cc(C(=O)O)ccc32)cc1.NC(=O)c1ccc(-n2ccc3cc(C(=O)O)ccc32)cc1.[Li+].[OH-]
InChIInChI=1S/C17H12N2O.C16H12N2O3.C16H10N2O2.Li.H2O/c1-12(20)14-4-7-17-15(10-14)8-9-19(17)16-5-2-13(11-18)3-6-16;17-15(19)10-1-4-13(5-2-10)18-8-7-11-9-12(16(20)21)3-6-14(11)18;17-10-11-1-4-14(5-2-11)18-8-7-12-9-13(16(19)20)3-6-15(12)18;;/h2-10H,1H3;1-9H,(H2,17,19)(H,20,21);1-9H,(H,19,20);;1H2/q;;;+1;/p-1
InChIKeyGPLHQICFIPNFDN-UHFFFAOYSA-M
XLogP6.16
TPSA227.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.79
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[[6-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682141
3-[[6-[1-[(3-Carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682144
3-[[5-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682145
3-[[6-[1-[[3-[(2-Methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998741
3-[[6-[1-[(3-Acetamidophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998992
3-[[6-[1-[[3-[(2-Methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 146000259
4-[5-(4-Acetylphenyl)-3-cyanoindol-1-yl]benzoic acid
CID 58437242
4-(3-Cyano-6-fluoro-5-methylindol-1-yl)benzoic acid
CID 58437268
4-[3-Cyano-5-[4-(dimethylamino)phenyl]indol-1-yl]benzoic acid
CID 58437288
1-(4-Carboxyphenyl)-3-cyanoindole-5-carboxylic acid
CID 58437299
4-[3-Cyano-5-(2-methoxyethylcarbamoyl)indol-1-yl]benzoic acid
CID 58437377
4-[5-(Benzylcarbamoyl)-3-cyanoindol-1-yl]benzoic acid
CID 58437396

Frequently Asked Questions

What is the IUPAC name of lithium;4-(5-acetylindol-1-yl)benzonitrile;1-(4-carbamoylphenyl)indole-5-carboxylic acid;1-(4-cyanophenyl)indole-5-carboxylic acid;hydroxide?
The IUPAC name of lithium;4-(5-acetylindol-1-yl)benzonitrile;1-(4-carbamoylphenyl)indole-5-carboxylic acid;1-(4-cyanophenyl)indole-5-carboxylic acid;hydroxide (CID 158326294) is lithium;4-(5-acetylindol-1-yl)benzonitrile;1-(4-carbamoylphenyl)indole-5-carboxylic acid;1-(4-cyanophenyl)indole-5-carboxylic acid;hydroxide.
What is the SMILES notation for lithium;4-(5-acetylindol-1-yl)benzonitrile;1-(4-carbamoylphenyl)indole-5-carboxylic acid;1-(4-cyanophenyl)indole-5-carboxylic acid;hydroxide?
The canonical SMILES for lithium;4-(5-acetylindol-1-yl)benzonitrile;1-(4-carbamoylphenyl)indole-5-carboxylic acid;1-(4-cyanophenyl)indole-5-carboxylic acid;hydroxide is CC(=O)c1ccc2c(ccn2-c2ccc(C#N)cc2)c1.N#Cc1ccc(-n2ccc3cc(C(=O)O)ccc32)cc1.NC(=O)c1ccc(-n2ccc3cc(C(=O)O)ccc32)cc1.[Li+].[OH-].
What is the InChIKey of lithium;4-(5-acetylindol-1-yl)benzonitrile;1-(4-carbamoylphenyl)indole-5-carboxylic acid;1-(4-cyanophenyl)indole-5-carboxylic acid;hydroxide?
The InChIKey is GPLHQICFIPNFDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12N2O.C16H12N2O3.C16H10N2O2.Li.H2O/c1-12(20)14-4-7-17-15(10-14)8-9-19(17)16-5-2-13(11-18)3-6-16;17-15(19)10-1-4-13(5-2-10)18-8-7-11-9-12(16(20)21)3-6-14(11)18;17-10-11-1-4-14(5-2-11)18-8-7-12-9-13(16(19)20)3-6-15(12)18;;/h2-10H,1H3;1-9H,(H2,17,19)(H,20,21);1-9H,(H,19,20);;1H2/q;;;+1;/p-1.
What are the key properties of lithium;4-(5-acetylindol-1-yl)benzonitrile;1-(4-carbamoylphenyl)indole-5-carboxylic acid;1-(4-cyanophenyl)indole-5-carboxylic acid;hydroxide?
lithium;4-(5-acetylindol-1-yl)benzonitrile;1-(4-carbamoylphenyl)indole-5-carboxylic acid;1-(4-cyanophenyl)indole-5-carboxylic acid;hydroxide has a molecular weight of 826.79 g/mol, XLogP of 6.16, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-(5-acetylindol-1-yl)benzonitrile;1-(4-carbamoylphenyl)indole-5-carboxylic acid;1-(4-cyanophenyl)indole-5-carboxylic acid;hydroxide is sourced from PubChem (CID 158326294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).