methyl 4-[[2-[[3-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate

C36H30N4O6S2 — CID 10327197

IUPACmethyl 4-[[2-[[3-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2c(SSc3c(C(=O)Nc4ccc(C(=O)OC)cc4)c4ccccc4n3C)n(C)c3ccccc23)cc1
InChIInChI=1S/C36H30N4O6S2/c1-39-27-11-7-5-9-25(27)29(31(41)37-23-17-13-21(14-18-23)35(43)45-3)33(39)47-48-34-30(26-10-6-8-12-28(26)40(34)2)32(42)38-24-19-15-22(16-20-24)36(44)46-4/h5-20H,1-4H3,(H,37,41)(H,38,42)
InChIKeyAUBACICQQGUNEF-UHFFFAOYSA-N
MW678.79 g/mol
LogP7.55
Rot. Bonds9

About methyl 4-[[2-[[3-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate

methyl 4-[[2-[[3-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate (PubChem CID 10327197) has the molecular formula C36H30N4O6S2 and a molecular weight of 678.79 g/mol. Its IUPAC name is methyl 4-[[2-[[3-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[3-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate
PubChem CID10327197
Molecular FormulaC36H30N4O6S2
Molecular Weight678.79 g/mol
Exact Mass678.16
IUPAC Namemethyl 4-[[2-[[3-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2c(SSc3c(C(=O)Nc4ccc(C(=O)OC)cc4)c4ccccc4n3C)n(C)c3ccccc23)cc1
InChIInChI=1S/C36H30N4O6S2/c1-39-27-11-7-5-9-25(27)29(31(41)37-23-17-13-21(14-18-23)35(43)45-3)33(39)47-48-34-30(26-10-6-8-12-28(26)40(34)2)32(42)38-24-19-15-22(16-20-24)36(44)46-4/h5-20H,1-4H3,(H,37,41)(H,38,42)
InChIKeyAUBACICQQGUNEF-UHFFFAOYSA-N
XLogP7.55
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[3-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[3-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate (CID 10327197) is methyl 4-[[2-[[3-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[3-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[3-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2c(SSc3c(C(=O)Nc4ccc(C(=O)OC)cc4)c4ccccc4n3C)n(C)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[2-[[3-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate?
The InChIKey is AUBACICQQGUNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O6S2/c1-39-27-11-7-5-9-25(27)29(31(41)37-23-17-13-21(14-18-23)35(43)45-3)33(39)47-48-34-30(26-10-6-8-12-28(26)40(34)2)32(42)38-24-19-15-22(16-20-24)36(44)46-4/h5-20H,1-4H3,(H,37,41)(H,38,42).
What are the key properties of methyl 4-[[2-[[3-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate?
methyl 4-[[2-[[3-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate has a molecular weight of 678.79 g/mol, XLogP of 7.55, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[3-[(4-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate is sourced from PubChem (CID 10327197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).