5-cyano-2-[[5-cyano-1-methyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1-methyl-N-phenylindole-3-carboxamide

C34H24N6O2S2 — CID 5328605

IUPAC5-cyano-2-[[5-cyano-1-methyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1-methyl-N-phenylindole-3-carboxamide
SMILESCn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(C#N)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(C#N)ccc21
InChIInChI=1S/C34H24N6O2S2/c1-39-27-15-13-21(19-35)17-25(27)29(31(41)37-23-9-5-3-6-10-23)33(39)43-44-34-30(32(42)38-24-11-7-4-8-12-24)26-18-22(20-36)14-16-28(26)40(34)2/h3-18H,1-2H3,(H,37,41)(H,38,42)
InChIKeyMJGOASKYDRKUGY-UHFFFAOYSA-N
MW612.74 g/mol
LogP7.72
Rot. Bonds7

About 5-cyano-2-[[5-cyano-1-methyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1-methyl-N-phenylindole-3-carboxamide

5-cyano-2-[[5-cyano-1-methyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1-methyl-N-phenylindole-3-carboxamide (PubChem CID 5328605) has the molecular formula C34H24N6O2S2 and a molecular weight of 612.74 g/mol. Its IUPAC name is 5-cyano-2-[[5-cyano-1-methyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1-methyl-N-phenylindole-3-carboxamide.

Molecular Properties

Compound Name5-cyano-2-[[5-cyano-1-methyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1-methyl-N-phenylindole-3-carboxamide
PubChem CID5328605
Molecular FormulaC34H24N6O2S2
Molecular Weight612.74 g/mol
Exact Mass612.14
IUPAC Name5-cyano-2-[[5-cyano-1-methyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1-methyl-N-phenylindole-3-carboxamide
SMILESCn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(C#N)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(C#N)ccc21
InChIInChI=1S/C34H24N6O2S2/c1-39-27-15-13-21(19-35)17-25(27)29(31(41)37-23-9-5-3-6-10-23)33(39)43-44-34-30(32(42)38-24-11-7-4-8-12-24)26-18-22(20-36)14-16-28(26)40(34)2/h3-18H,1-2H3,(H,37,41)(H,38,42)
InChIKeyMJGOASKYDRKUGY-UHFFFAOYSA-N
XLogP7.72
TPSA115.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[[5-cyano-1-methyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1-methyl-N-phenylindole-3-carboxamide?
The IUPAC name of 5-cyano-2-[[5-cyano-1-methyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1-methyl-N-phenylindole-3-carboxamide (CID 5328605) is 5-cyano-2-[[5-cyano-1-methyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1-methyl-N-phenylindole-3-carboxamide.
What is the SMILES notation for 5-cyano-2-[[5-cyano-1-methyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1-methyl-N-phenylindole-3-carboxamide?
The canonical SMILES for 5-cyano-2-[[5-cyano-1-methyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1-methyl-N-phenylindole-3-carboxamide is Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(C#N)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(C#N)ccc21.
What is the InChIKey of 5-cyano-2-[[5-cyano-1-methyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1-methyl-N-phenylindole-3-carboxamide?
The InChIKey is MJGOASKYDRKUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N6O2S2/c1-39-27-15-13-21(19-35)17-25(27)29(31(41)37-23-9-5-3-6-10-23)33(39)43-44-34-30(32(42)38-24-11-7-4-8-12-24)26-18-22(20-36)14-16-28(26)40(34)2/h3-18H,1-2H3,(H,37,41)(H,38,42).
What are the key properties of 5-cyano-2-[[5-cyano-1-methyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1-methyl-N-phenylindole-3-carboxamide?
5-cyano-2-[[5-cyano-1-methyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1-methyl-N-phenylindole-3-carboxamide has a molecular weight of 612.74 g/mol, XLogP of 7.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[[5-cyano-1-methyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1-methyl-N-phenylindole-3-carboxamide is sourced from PubChem (CID 5328605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).