5-[2-[2-(aminomethyl)-3-methylbutyl]-1H-indol-3-yl]-3-(2-methyl-1H-indol-3-yl)-2-oxo-1H-imidazole-4-carbonitrile

C27H28N6O — CID 70198535

IUPAC5-[2-[2-(aminomethyl)-3-methylbutyl]-1H-indol-3-yl]-3-(2-methyl-1H-indol-3-yl)-2-oxo-1H-imidazole-4-carbonitrile
SMILESCc1[nH]c2ccccc2c1-n1c(C#N)c(-c2c(CC(CN)C(C)C)[nH]c3ccccc23)[nH]c1=O
InChIInChI=1S/C27H28N6O/c1-15(2)17(13-28)12-22-24(18-8-4-6-10-20(18)31-22)25-23(14-29)33(27(34)32-25)26-16(3)30-21-11-7-5-9-19(21)26/h4-11,15,17,30-31H,12-13,28H2,1-3H3,(H,32,34)
InChIKeyOAAGCKGKYQPUEC-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.75
Rot. Bonds6

About 5-[2-[2-(aminomethyl)-3-methylbutyl]-1H-indol-3-yl]-3-(2-methyl-1H-indol-3-yl)-2-oxo-1H-imidazole-4-carbonitrile

5-[2-[2-(aminomethyl)-3-methylbutyl]-1H-indol-3-yl]-3-(2-methyl-1H-indol-3-yl)-2-oxo-1H-imidazole-4-carbonitrile (PubChem CID 70198535) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 5-[2-[2-(aminomethyl)-3-methylbutyl]-1H-indol-3-yl]-3-(2-methyl-1H-indol-3-yl)-2-oxo-1H-imidazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-[2-(aminomethyl)-3-methylbutyl]-1H-indol-3-yl]-3-(2-methyl-1H-indol-3-yl)-2-oxo-1H-imidazole-4-carbonitrile
PubChem CID70198535
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name5-[2-[2-(aminomethyl)-3-methylbutyl]-1H-indol-3-yl]-3-(2-methyl-1H-indol-3-yl)-2-oxo-1H-imidazole-4-carbonitrile
SMILESCc1[nH]c2ccccc2c1-n1c(C#N)c(-c2c(CC(CN)C(C)C)[nH]c3ccccc23)[nH]c1=O
InChIInChI=1S/C27H28N6O/c1-15(2)17(13-28)12-22-24(18-8-4-6-10-20(18)31-22)25-23(14-29)33(27(34)32-25)26-16(3)30-21-11-7-5-9-19(21)26/h4-11,15,17,30-31H,12-13,28H2,1-3H3,(H,32,34)
InChIKeyOAAGCKGKYQPUEC-UHFFFAOYSA-N
XLogP4.75
TPSA119.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(aminomethyl)-3-methylbutyl]-1H-indol-3-yl]-3-(2-methyl-1H-indol-3-yl)-2-oxo-1H-imidazole-4-carbonitrile?
The IUPAC name of 5-[2-[2-(aminomethyl)-3-methylbutyl]-1H-indol-3-yl]-3-(2-methyl-1H-indol-3-yl)-2-oxo-1H-imidazole-4-carbonitrile (CID 70198535) is 5-[2-[2-(aminomethyl)-3-methylbutyl]-1H-indol-3-yl]-3-(2-methyl-1H-indol-3-yl)-2-oxo-1H-imidazole-4-carbonitrile.
What is the SMILES notation for 5-[2-[2-(aminomethyl)-3-methylbutyl]-1H-indol-3-yl]-3-(2-methyl-1H-indol-3-yl)-2-oxo-1H-imidazole-4-carbonitrile?
The canonical SMILES for 5-[2-[2-(aminomethyl)-3-methylbutyl]-1H-indol-3-yl]-3-(2-methyl-1H-indol-3-yl)-2-oxo-1H-imidazole-4-carbonitrile is Cc1[nH]c2ccccc2c1-n1c(C#N)c(-c2c(CC(CN)C(C)C)[nH]c3ccccc23)[nH]c1=O.
What is the InChIKey of 5-[2-[2-(aminomethyl)-3-methylbutyl]-1H-indol-3-yl]-3-(2-methyl-1H-indol-3-yl)-2-oxo-1H-imidazole-4-carbonitrile?
The InChIKey is OAAGCKGKYQPUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-15(2)17(13-28)12-22-24(18-8-4-6-10-20(18)31-22)25-23(14-29)33(27(34)32-25)26-16(3)30-21-11-7-5-9-19(21)26/h4-11,15,17,30-31H,12-13,28H2,1-3H3,(H,32,34).
What are the key properties of 5-[2-[2-(aminomethyl)-3-methylbutyl]-1H-indol-3-yl]-3-(2-methyl-1H-indol-3-yl)-2-oxo-1H-imidazole-4-carbonitrile?
5-[2-[2-(aminomethyl)-3-methylbutyl]-1H-indol-3-yl]-3-(2-methyl-1H-indol-3-yl)-2-oxo-1H-imidazole-4-carbonitrile has a molecular weight of 452.56 g/mol, XLogP of 4.75, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(aminomethyl)-3-methylbutyl]-1H-indol-3-yl]-3-(2-methyl-1H-indol-3-yl)-2-oxo-1H-imidazole-4-carbonitrile is sourced from PubChem (CID 70198535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).