methyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]carbamoylamino]-1-methylindole-2-carboxylate

C14H17N3O4S — CID 154796416

IUPACmethyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]carbamoylamino]-1-methylindole-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)N=S(C)(C)=O)c2ccccc2n1C
InChIInChI=1S/C14H17N3O4S/c1-17-10-8-6-5-7-9(10)11(12(17)13(18)21-2)15-14(19)16-22(3,4)20/h5-8H,1-4H3,(H,15,19)
InChIKeyBSZYRNXNFKMYLO-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.22
Rot. Bonds2

About methyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]carbamoylamino]-1-methylindole-2-carboxylate

methyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]carbamoylamino]-1-methylindole-2-carboxylate (PubChem CID 154796416) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is methyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]carbamoylamino]-1-methylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]carbamoylamino]-1-methylindole-2-carboxylate
PubChem CID154796416
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Namemethyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]carbamoylamino]-1-methylindole-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)N=S(C)(C)=O)c2ccccc2n1C
InChIInChI=1S/C14H17N3O4S/c1-17-10-8-6-5-7-9(10)11(12(17)13(18)21-2)15-14(19)16-22(3,4)20/h5-8H,1-4H3,(H,15,19)
InChIKeyBSZYRNXNFKMYLO-UHFFFAOYSA-N
XLogP2.22
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 139017657
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CID 1209072
methyl 3-acetamido-1-methyl-5-phenylmethoxyindole-2-carboxylate
CID 4777725
methyl 3-acetamido-5-ethoxy-1-methylindole-2-carboxylate
CID 4777687
3-(cyclopropanecarbonylamino)-1-methylindole-2-carboxylic acid
CID 155961141
methyl 2-(1-hydroxyethyl)-1-methylindole-3-carboxylate
CID 10704781
3-methoxy-1-methylindole-2-carboxylic acid
CID 12619892
1,3-dimethyl-N-propan-2-ylindole-2-carboxamide
CID 113204328
ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450
methyl 1-methyl-3-(pyridin-3-ylmethyl)indole-2-carboxylate
CID 11644834
N-(2-methoxy-5-methylphenyl)-1,3-dimethylindole-2-carboxamide
CID 113204445
3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid
CID 163856217

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]carbamoylamino]-1-methylindole-2-carboxylate?
The IUPAC name of methyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]carbamoylamino]-1-methylindole-2-carboxylate (CID 154796416) is methyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]carbamoylamino]-1-methylindole-2-carboxylate.
What is the SMILES notation for methyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]carbamoylamino]-1-methylindole-2-carboxylate?
The canonical SMILES for methyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]carbamoylamino]-1-methylindole-2-carboxylate is COC(=O)c1c(NC(=O)N=S(C)(C)=O)c2ccccc2n1C.
What is the InChIKey of methyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]carbamoylamino]-1-methylindole-2-carboxylate?
The InChIKey is BSZYRNXNFKMYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-17-10-8-6-5-7-9(10)11(12(17)13(18)21-2)15-14(19)16-22(3,4)20/h5-8H,1-4H3,(H,15,19).
What are the key properties of methyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]carbamoylamino]-1-methylindole-2-carboxylate?
methyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]carbamoylamino]-1-methylindole-2-carboxylate has a molecular weight of 323.37 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]carbamoylamino]-1-methylindole-2-carboxylate is sourced from PubChem (CID 154796416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).