3-[2-iodo-5-methylsulfanyl-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-methylsulfanyl-1H-indol-3-yl)pyrrole-2,5-dione

C30H31IN4O2S2 — CID 67768938

IUPAC3-[2-iodo-5-methylsulfanyl-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-methylsulfanyl-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCSc1ccc2[nH]cc(C3=C(c4c(I)n(CCCN5CCCCC5)c5ccc(SC)cc45)C(=O)NC3=O)c2c1
InChIInChI=1S/C30H31IN4O2S2/c1-38-18-7-9-23-20(15-18)22(17-32-23)26-27(30(37)33-29(26)36)25-21-16-19(39-2)8-10-24(21)35(28(25)31)14-6-13-34-11-4-3-5-12-34/h7-10,15-17,32H,3-6,11-14H2,1-2H3,(H,33,36,37)
InChIKeyPHEUPXXCFURICU-UHFFFAOYSA-N
MW670.64 g/mol
LogP6.61
Rot. Bonds8

About 3-[2-iodo-5-methylsulfanyl-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-methylsulfanyl-1H-indol-3-yl)pyrrole-2,5-dione

3-[2-iodo-5-methylsulfanyl-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-methylsulfanyl-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 67768938) has the molecular formula C30H31IN4O2S2 and a molecular weight of 670.64 g/mol. Its IUPAC name is 3-[2-iodo-5-methylsulfanyl-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-methylsulfanyl-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-iodo-5-methylsulfanyl-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-methylsulfanyl-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID67768938
Molecular FormulaC30H31IN4O2S2
Molecular Weight670.64 g/mol
Exact Mass670.09
IUPAC Name3-[2-iodo-5-methylsulfanyl-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-methylsulfanyl-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCSc1ccc2[nH]cc(C3=C(c4c(I)n(CCCN5CCCCC5)c5ccc(SC)cc45)C(=O)NC3=O)c2c1
InChIInChI=1S/C30H31IN4O2S2/c1-38-18-7-9-23-20(15-18)22(17-32-23)26-27(30(37)33-29(26)36)25-21-16-19(39-2)8-10-24(21)35(28(25)31)14-6-13-34-11-4-3-5-12-34/h7-10,15-17,32H,3-6,11-14H2,1-2H3,(H,33,36,37)
InChIKeyPHEUPXXCFURICU-UHFFFAOYSA-N
XLogP6.61
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.64
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-iodo-5-methylsulfanyl-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-methylsulfanyl-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-iodo-5-methylsulfanyl-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-methylsulfanyl-1H-indol-3-yl)pyrrole-2,5-dione (CID 67768938) is 3-[2-iodo-5-methylsulfanyl-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-methylsulfanyl-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-iodo-5-methylsulfanyl-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-methylsulfanyl-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-iodo-5-methylsulfanyl-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-methylsulfanyl-1H-indol-3-yl)pyrrole-2,5-dione is CSc1ccc2[nH]cc(C3=C(c4c(I)n(CCCN5CCCCC5)c5ccc(SC)cc45)C(=O)NC3=O)c2c1.
What is the InChIKey of 3-[2-iodo-5-methylsulfanyl-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-methylsulfanyl-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is PHEUPXXCFURICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31IN4O2S2/c1-38-18-7-9-23-20(15-18)22(17-32-23)26-27(30(37)33-29(26)36)25-21-16-19(39-2)8-10-24(21)35(28(25)31)14-6-13-34-11-4-3-5-12-34/h7-10,15-17,32H,3-6,11-14H2,1-2H3,(H,33,36,37).
What are the key properties of 3-[2-iodo-5-methylsulfanyl-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-methylsulfanyl-1H-indol-3-yl)pyrrole-2,5-dione?
3-[2-iodo-5-methylsulfanyl-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-methylsulfanyl-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 670.64 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-iodo-5-methylsulfanyl-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-methylsulfanyl-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 67768938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).