2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-6-methoxy-1-methylindole-3-carbonitrile

C19H18N4O3S — CID 143183947

IUPAC2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-6-methoxy-1-methylindole-3-carbonitrile
SMILESCOc1ccc2c(C#N)c(-c3ccc(N4CCNS4(=O)=O)cc3)n(C)c2c1
InChIInChI=1S/C19H18N4O3S/c1-22-18-11-15(26-2)7-8-16(18)17(12-20)19(22)13-3-5-14(6-4-13)23-10-9-21-27(23,24)25/h3-8,11,21H,9-10H2,1-2H3
InChIKeyMWMSCDWIJAAJED-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.38
Rot. Bonds3

About 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-6-methoxy-1-methylindole-3-carbonitrile

2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-6-methoxy-1-methylindole-3-carbonitrile (PubChem CID 143183947) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-6-methoxy-1-methylindole-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-6-methoxy-1-methylindole-3-carbonitrile
PubChem CID143183947
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-6-methoxy-1-methylindole-3-carbonitrile
SMILESCOc1ccc2c(C#N)c(-c3ccc(N4CCNS4(=O)=O)cc3)n(C)c2c1
InChIInChI=1S/C19H18N4O3S/c1-22-18-11-15(26-2)7-8-16(18)17(12-20)19(22)13-3-5-14(6-4-13)23-10-9-21-27(23,24)25/h3-8,11,21H,9-10H2,1-2H3
InChIKeyMWMSCDWIJAAJED-UHFFFAOYSA-N
XLogP2.38
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-6-methoxy-1-methylindole-3-carbonitrile?
The IUPAC name of 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-6-methoxy-1-methylindole-3-carbonitrile (CID 143183947) is 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-6-methoxy-1-methylindole-3-carbonitrile.
What is the SMILES notation for 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-6-methoxy-1-methylindole-3-carbonitrile?
The canonical SMILES for 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-6-methoxy-1-methylindole-3-carbonitrile is COc1ccc2c(C#N)c(-c3ccc(N4CCNS4(=O)=O)cc3)n(C)c2c1.
What is the InChIKey of 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-6-methoxy-1-methylindole-3-carbonitrile?
The InChIKey is MWMSCDWIJAAJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-22-18-11-15(26-2)7-8-16(18)17(12-20)19(22)13-3-5-14(6-4-13)23-10-9-21-27(23,24)25/h3-8,11,21H,9-10H2,1-2H3.
What are the key properties of 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-6-methoxy-1-methylindole-3-carbonitrile?
2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-6-methoxy-1-methylindole-3-carbonitrile has a molecular weight of 382.45 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-6-methoxy-1-methylindole-3-carbonitrile is sourced from PubChem (CID 143183947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).