3-[4-(6-amino-1-methylindol-3-yl)-2,5-dihydroxy-2,5-dihydro-1H-pyrrol-3-yl]-1-methylindole-6-carbonitrile

C23H21N5O2 — CID 174336470

IUPAC3-[4-(6-amino-1-methylindol-3-yl)-2,5-dihydroxy-2,5-dihydro-1H-pyrrol-3-yl]-1-methylindole-6-carbonitrile
SMILESCn1cc(C2=C(c3cn(C)c4cc(C#N)ccc34)C(O)NC2O)c2ccc(N)cc21
InChIInChI=1S/C23H21N5O2/c1-27-10-16(14-5-3-12(9-24)7-18(14)27)20-21(23(30)26-22(20)29)17-11-28(2)19-8-13(25)4-6-15(17)19/h3-8,10-11,22-23,26,29-30H,25H2,1-2H3
InChIKeyJOERYSCQBULTDB-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.27
Rot. Bonds2

About 3-[4-(6-amino-1-methylindol-3-yl)-2,5-dihydroxy-2,5-dihydro-1H-pyrrol-3-yl]-1-methylindole-6-carbonitrile

3-[4-(6-amino-1-methylindol-3-yl)-2,5-dihydroxy-2,5-dihydro-1H-pyrrol-3-yl]-1-methylindole-6-carbonitrile (PubChem CID 174336470) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[4-(6-amino-1-methylindol-3-yl)-2,5-dihydroxy-2,5-dihydro-1H-pyrrol-3-yl]-1-methylindole-6-carbonitrile.

Molecular Properties

Compound Name3-[4-(6-amino-1-methylindol-3-yl)-2,5-dihydroxy-2,5-dihydro-1H-pyrrol-3-yl]-1-methylindole-6-carbonitrile
PubChem CID174336470
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name3-[4-(6-amino-1-methylindol-3-yl)-2,5-dihydroxy-2,5-dihydro-1H-pyrrol-3-yl]-1-methylindole-6-carbonitrile
SMILESCn1cc(C2=C(c3cn(C)c4cc(C#N)ccc34)C(O)NC2O)c2ccc(N)cc21
InChIInChI=1S/C23H21N5O2/c1-27-10-16(14-5-3-12(9-24)7-18(14)27)20-21(23(30)26-22(20)29)17-11-28(2)19-8-13(25)4-6-15(17)19/h3-8,10-11,22-23,26,29-30H,25H2,1-2H3
InChIKeyJOERYSCQBULTDB-UHFFFAOYSA-N
XLogP2.27
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-amino-1-methylindol-3-yl)-2,5-dihydroxy-2,5-dihydro-1H-pyrrol-3-yl]-1-methylindole-6-carbonitrile?
The IUPAC name of 3-[4-(6-amino-1-methylindol-3-yl)-2,5-dihydroxy-2,5-dihydro-1H-pyrrol-3-yl]-1-methylindole-6-carbonitrile (CID 174336470) is 3-[4-(6-amino-1-methylindol-3-yl)-2,5-dihydroxy-2,5-dihydro-1H-pyrrol-3-yl]-1-methylindole-6-carbonitrile.
What is the SMILES notation for 3-[4-(6-amino-1-methylindol-3-yl)-2,5-dihydroxy-2,5-dihydro-1H-pyrrol-3-yl]-1-methylindole-6-carbonitrile?
The canonical SMILES for 3-[4-(6-amino-1-methylindol-3-yl)-2,5-dihydroxy-2,5-dihydro-1H-pyrrol-3-yl]-1-methylindole-6-carbonitrile is Cn1cc(C2=C(c3cn(C)c4cc(C#N)ccc34)C(O)NC2O)c2ccc(N)cc21.
What is the InChIKey of 3-[4-(6-amino-1-methylindol-3-yl)-2,5-dihydroxy-2,5-dihydro-1H-pyrrol-3-yl]-1-methylindole-6-carbonitrile?
The InChIKey is JOERYSCQBULTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-27-10-16(14-5-3-12(9-24)7-18(14)27)20-21(23(30)26-22(20)29)17-11-28(2)19-8-13(25)4-6-15(17)19/h3-8,10-11,22-23,26,29-30H,25H2,1-2H3.
What are the key properties of 3-[4-(6-amino-1-methylindol-3-yl)-2,5-dihydroxy-2,5-dihydro-1H-pyrrol-3-yl]-1-methylindole-6-carbonitrile?
3-[4-(6-amino-1-methylindol-3-yl)-2,5-dihydroxy-2,5-dihydro-1H-pyrrol-3-yl]-1-methylindole-6-carbonitrile has a molecular weight of 399.45 g/mol, XLogP of 2.27, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-amino-1-methylindol-3-yl)-2,5-dihydroxy-2,5-dihydro-1H-pyrrol-3-yl]-1-methylindole-6-carbonitrile is sourced from PubChem (CID 174336470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).