[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1H-indole-2-carboxylate

C21H22N2O4S — CID 8588200

IUPAC[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1H-indole-2-carboxylate
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)c2cc3ccccc3[nH]2)s1
InChIInChI=1S/C21H22N2O4S/c1-21(2,3)20(26)22-11-14-8-9-18(28-14)17(24)12-27-19(25)16-10-13-6-4-5-7-15(13)23-16/h4-10,23H,11-12H2,1-3H3,(H,22,26)
InChIKeyRGVGUTDKIBUKRK-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.93
Rot. Bonds6

About [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1H-indole-2-carboxylate

[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1H-indole-2-carboxylate (PubChem CID 8588200) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1H-indole-2-carboxylate.

Molecular Properties

Compound Name[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1H-indole-2-carboxylate
PubChem CID8588200
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1H-indole-2-carboxylate
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)c2cc3ccccc3[nH]2)s1
InChIInChI=1S/C21H22N2O4S/c1-21(2,3)20(26)22-11-14-8-9-18(28-14)17(24)12-27-19(25)16-10-13-6-4-5-7-15(13)23-16/h4-10,23H,11-12H2,1-3H3,(H,22,26)
InChIKeyRGVGUTDKIBUKRK-UHFFFAOYSA-N
XLogP3.93
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 30989456
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 30989324
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate
CID 8535518
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 43028543
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate
CID 43035925
N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]-2,2-dimethylpropanamide
CID 168950979
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 30990190
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 8510072
N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-1H-indole-2-carboxamide
CID 90613186
N-[[5-(thiophene-3-carbonyl)thiophen-2-yl]methyl]-1H-indole-2-carboxamide
CID 90613208
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 9451057

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1H-indole-2-carboxylate?
The IUPAC name of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1H-indole-2-carboxylate (CID 8588200) is [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1H-indole-2-carboxylate.
What is the SMILES notation for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1H-indole-2-carboxylate?
The canonical SMILES for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1H-indole-2-carboxylate is CC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)c2cc3ccccc3[nH]2)s1.
What is the InChIKey of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1H-indole-2-carboxylate?
The InChIKey is RGVGUTDKIBUKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-21(2,3)20(26)22-11-14-8-9-18(28-14)17(24)12-27-19(25)16-10-13-6-4-5-7-15(13)23-16/h4-10,23H,11-12H2,1-3H3,(H,22,26).
What are the key properties of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1H-indole-2-carboxylate?
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1H-indole-2-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1H-indole-2-carboxylate is sourced from PubChem (CID 8588200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).