3-[(5-cyano-1H-indol-3-yl)-(4-hydroxy-3-methoxyphenyl)methyl]-1H-indole-5-carbonitrile

C26H18N4O2 — CID 86276295

IUPAC3-[(5-cyano-1H-indol-3-yl)-(4-hydroxy-3-methoxyphenyl)methyl]-1H-indole-5-carbonitrile
SMILESCOc1cc(C(c2c[nH]c3ccc(C#N)cc23)c2c[nH]c3ccc(C#N)cc23)ccc1O
InChIInChI=1S/C26H18N4O2/c1-32-25-10-17(4-7-24(25)31)26(20-13-29-22-5-2-15(11-27)8-18(20)22)21-14-30-23-6-3-16(12-28)9-19(21)23/h2-10,13-14,26,29-31H,1H3
InChIKeyAXUJISYZECJAMF-UHFFFAOYSA-N
MW418.46 g/mol
LogP5.29
Rot. Bonds4

About 3-[(5-cyano-1H-indol-3-yl)-(4-hydroxy-3-methoxyphenyl)methyl]-1H-indole-5-carbonitrile

3-[(5-cyano-1H-indol-3-yl)-(4-hydroxy-3-methoxyphenyl)methyl]-1H-indole-5-carbonitrile (PubChem CID 86276295) has the molecular formula C26H18N4O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 3-[(5-cyano-1H-indol-3-yl)-(4-hydroxy-3-methoxyphenyl)methyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[(5-cyano-1H-indol-3-yl)-(4-hydroxy-3-methoxyphenyl)methyl]-1H-indole-5-carbonitrile
PubChem CID86276295
Molecular FormulaC26H18N4O2
Molecular Weight418.46 g/mol
Exact Mass418.14
IUPAC Name3-[(5-cyano-1H-indol-3-yl)-(4-hydroxy-3-methoxyphenyl)methyl]-1H-indole-5-carbonitrile
SMILESCOc1cc(C(c2c[nH]c3ccc(C#N)cc23)c2c[nH]c3ccc(C#N)cc23)ccc1O
InChIInChI=1S/C26H18N4O2/c1-32-25-10-17(4-7-24(25)31)26(20-13-29-22-5-2-15(11-27)8-18(20)22)21-14-30-23-6-3-16(12-28)9-19(21)23/h2-10,13-14,26,29-31H,1H3
InChIKeyAXUJISYZECJAMF-UHFFFAOYSA-N
XLogP5.29
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-1H-indol-3-yl)-(4-hydroxy-3-methoxyphenyl)methyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[(5-cyano-1H-indol-3-yl)-(4-hydroxy-3-methoxyphenyl)methyl]-1H-indole-5-carbonitrile (CID 86276295) is 3-[(5-cyano-1H-indol-3-yl)-(4-hydroxy-3-methoxyphenyl)methyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[(5-cyano-1H-indol-3-yl)-(4-hydroxy-3-methoxyphenyl)methyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[(5-cyano-1H-indol-3-yl)-(4-hydroxy-3-methoxyphenyl)methyl]-1H-indole-5-carbonitrile is COc1cc(C(c2c[nH]c3ccc(C#N)cc23)c2c[nH]c3ccc(C#N)cc23)ccc1O.
What is the InChIKey of 3-[(5-cyano-1H-indol-3-yl)-(4-hydroxy-3-methoxyphenyl)methyl]-1H-indole-5-carbonitrile?
The InChIKey is AXUJISYZECJAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O2/c1-32-25-10-17(4-7-24(25)31)26(20-13-29-22-5-2-15(11-27)8-18(20)22)21-14-30-23-6-3-16(12-28)9-19(21)23/h2-10,13-14,26,29-31H,1H3.
What are the key properties of 3-[(5-cyano-1H-indol-3-yl)-(4-hydroxy-3-methoxyphenyl)methyl]-1H-indole-5-carbonitrile?
3-[(5-cyano-1H-indol-3-yl)-(4-hydroxy-3-methoxyphenyl)methyl]-1H-indole-5-carbonitrile has a molecular weight of 418.46 g/mol, XLogP of 5.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-1H-indol-3-yl)-(4-hydroxy-3-methoxyphenyl)methyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 86276295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).