2-[[1,6-dimethyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1,6-dimethyl-N-phenylindole-3-carboxamide

C34H30N4O2S2 — CID 5328608

IUPAC2-[[1,6-dimethyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1,6-dimethyl-N-phenylindole-3-carboxamide
SMILESCc1ccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4ccc(C)cc4n3C)n(C)c2c1
InChIInChI=1S/C34H30N4O2S2/c1-21-15-17-25-27(19-21)37(3)33(29(25)31(39)35-23-11-7-5-8-12-23)41-42-34-30(32(40)36-24-13-9-6-10-14-24)26-18-16-22(2)20-28(26)38(34)4/h5-20H,1-4H3,(H,35,39)(H,36,40)
InChIKeyRIWLLXKPZKILLE-UHFFFAOYSA-N
MW590.77 g/mol
LogP8.59
Rot. Bonds7

About 2-[[1,6-dimethyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1,6-dimethyl-N-phenylindole-3-carboxamide

2-[[1,6-dimethyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1,6-dimethyl-N-phenylindole-3-carboxamide (PubChem CID 5328608) has the molecular formula C34H30N4O2S2 and a molecular weight of 590.77 g/mol. Its IUPAC name is 2-[[1,6-dimethyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1,6-dimethyl-N-phenylindole-3-carboxamide.

Molecular Properties

Compound Name2-[[1,6-dimethyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1,6-dimethyl-N-phenylindole-3-carboxamide
PubChem CID5328608
Molecular FormulaC34H30N4O2S2
Molecular Weight590.77 g/mol
Exact Mass590.18
IUPAC Name2-[[1,6-dimethyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1,6-dimethyl-N-phenylindole-3-carboxamide
SMILESCc1ccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4ccc(C)cc4n3C)n(C)c2c1
InChIInChI=1S/C34H30N4O2S2/c1-21-15-17-25-27(19-21)37(3)33(29(25)31(39)35-23-11-7-5-8-12-23)41-42-34-30(32(40)36-24-13-9-6-10-14-24)26-18-16-22(2)20-28(26)38(34)4/h5-20H,1-4H3,(H,35,39)(H,36,40)
InChIKeyRIWLLXKPZKILLE-UHFFFAOYSA-N
XLogP8.59
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,6-dimethyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1,6-dimethyl-N-phenylindole-3-carboxamide?
The IUPAC name of 2-[[1,6-dimethyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1,6-dimethyl-N-phenylindole-3-carboxamide (CID 5328608) is 2-[[1,6-dimethyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1,6-dimethyl-N-phenylindole-3-carboxamide.
What is the SMILES notation for 2-[[1,6-dimethyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1,6-dimethyl-N-phenylindole-3-carboxamide?
The canonical SMILES for 2-[[1,6-dimethyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1,6-dimethyl-N-phenylindole-3-carboxamide is Cc1ccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4ccc(C)cc4n3C)n(C)c2c1.
What is the InChIKey of 2-[[1,6-dimethyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1,6-dimethyl-N-phenylindole-3-carboxamide?
The InChIKey is RIWLLXKPZKILLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O2S2/c1-21-15-17-25-27(19-21)37(3)33(29(25)31(39)35-23-11-7-5-8-12-23)41-42-34-30(32(40)36-24-13-9-6-10-14-24)26-18-16-22(2)20-28(26)38(34)4/h5-20H,1-4H3,(H,35,39)(H,36,40).
What are the key properties of 2-[[1,6-dimethyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1,6-dimethyl-N-phenylindole-3-carboxamide?
2-[[1,6-dimethyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1,6-dimethyl-N-phenylindole-3-carboxamide has a molecular weight of 590.77 g/mol, XLogP of 8.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,6-dimethyl-3-(phenylcarbamoyl)indol-2-yl]disulfanyl]-1,6-dimethyl-N-phenylindole-3-carboxamide is sourced from PubChem (CID 5328608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).