methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]propanoate

C24H24N2O4S2 — CID 5328560

IUPACmethyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]propanoate
SMILESCOC(=O)CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)OC)[nH]c2ccccc12
InChIInChI=1S/C24H24N2O4S2/c1-29-21(27)13-11-17-15-7-3-5-9-19(15)25-23(17)31-32-24-18(12-14-22(28)30-2)16-8-4-6-10-20(16)26-24/h3-10,25-26H,11-14H2,1-2H3
InChIKeyZMWAFESFFVDUCV-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.66
Rot. Bonds9

About methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]propanoate

methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]propanoate (PubChem CID 5328560) has the molecular formula C24H24N2O4S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]propanoate
PubChem CID5328560
Molecular FormulaC24H24N2O4S2
Molecular Weight468.60 g/mol
Exact Mass468.12
IUPAC Namemethyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]propanoate
SMILESCOC(=O)CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)OC)[nH]c2ccccc12
InChIInChI=1S/C24H24N2O4S2/c1-29-21(27)13-11-17-15-7-3-5-9-19(15)25-23(17)31-32-24-18(12-14-22(28)30-2)16-8-4-6-10-20(16)26-24/h3-10,25-26H,11-14H2,1-2H3
InChIKeyZMWAFESFFVDUCV-UHFFFAOYSA-N
XLogP5.66
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.66
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 methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]propanoate?
The IUPAC name of methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]propanoate (CID 5328560) is methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]propanoate is COC(=O)CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)OC)[nH]c2ccccc12.
What is the InChIKey of methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]propanoate?
The InChIKey is ZMWAFESFFVDUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S2/c1-29-21(27)13-11-17-15-7-3-5-9-19(15)25-23(17)31-32-24-18(12-14-22(28)30-2)16-8-4-6-10-20(16)26-24/h3-10,25-26H,11-14H2,1-2H3.
What are the key properties of methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]propanoate?
methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]propanoate has a molecular weight of 468.60 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 5328560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).