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

C36H30N4O6S2 — CID 10032479

IUPACmethyl 2-[[2-[[3-[(2-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1c(SSc2c(C(=O)Nc3ccccc3C(=O)OC)c3ccccc3n2C)n(C)c2ccccc12
InChIInChI=1S/C36H30N4O6S2/c1-39-27-19-11-7-15-23(27)29(31(41)37-25-17-9-5-13-21(25)35(43)45-3)33(39)47-48-34-30(24-16-8-12-20-28(24)40(34)2)32(42)38-26-18-10-6-14-22(26)36(44)46-4/h5-20H,1-4H3,(H,37,41)(H,38,42)
InChIKeyDJDVGDHKIAWWIB-UHFFFAOYSA-N
MW678.79 g/mol
LogP7.55
Rot. Bonds9

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

methyl 2-[[2-[[3-[(2-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate (PubChem CID 10032479) has the molecular formula C36H30N4O6S2 and a molecular weight of 678.79 g/mol. Its IUPAC name is methyl 2-[[2-[[3-[(2-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[3-[(2-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate
PubChem CID10032479
Molecular FormulaC36H30N4O6S2
Molecular Weight678.79 g/mol
Exact Mass678.16
IUPAC Namemethyl 2-[[2-[[3-[(2-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1c(SSc2c(C(=O)Nc3ccccc3C(=O)OC)c3ccccc3n2C)n(C)c2ccccc12
InChIInChI=1S/C36H30N4O6S2/c1-39-27-19-11-7-15-23(27)29(31(41)37-25-17-9-5-13-21(25)35(43)45-3)33(39)47-48-34-30(24-16-8-12-20-28(24)40(34)2)32(42)38-26-18-10-6-14-22(26)36(44)46-4/h5-20H,1-4H3,(H,37,41)(H,38,42)
InChIKeyDJDVGDHKIAWWIB-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 2-[[2-[[3-[(2-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[3-[(2-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate (CID 10032479) is methyl 2-[[2-[[3-[(2-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[3-[(2-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[3-[(2-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1c(SSc2c(C(=O)Nc3ccccc3C(=O)OC)c3ccccc3n2C)n(C)c2ccccc12.
What is the InChIKey of methyl 2-[[2-[[3-[(2-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate?
The InChIKey is DJDVGDHKIAWWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O6S2/c1-39-27-19-11-7-15-23(27)29(31(41)37-25-17-9-5-13-21(25)35(43)45-3)33(39)47-48-34-30(24-16-8-12-20-28(24)40(34)2)32(42)38-26-18-10-6-14-22(26)36(44)46-4/h5-20H,1-4H3,(H,37,41)(H,38,42).
What are the key properties of methyl 2-[[2-[[3-[(2-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate?
methyl 2-[[2-[[3-[(2-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 2-[[2-[[3-[(2-methoxycarbonylphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoate is sourced from PubChem (CID 10032479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).