methyl 2-[[2-(1H-indol-7-yl)acetyl]amino]-4-methylthiophene-3-carboxylate

C17H16N2O3S — CID 53319945

IUPACmethyl 2-[[2-(1H-indol-7-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(C)csc1NC(=O)Cc1cccc2cc[nH]c12
InChIInChI=1S/C17H16N2O3S/c1-10-9-23-16(14(10)17(21)22-2)19-13(20)8-12-5-3-4-11-6-7-18-15(11)12/h3-7,9,18H,8H2,1-2H3,(H,19,20)
InChIKeySJNCXKGDCBKLHV-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.51
Rot. Bonds4

About methyl 2-[[2-(1H-indol-7-yl)acetyl]amino]-4-methylthiophene-3-carboxylate

methyl 2-[[2-(1H-indol-7-yl)acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 53319945) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl 2-[[2-(1H-indol-7-yl)acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(1H-indol-7-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID53319945
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Namemethyl 2-[[2-(1H-indol-7-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(C)csc1NC(=O)Cc1cccc2cc[nH]c12
InChIInChI=1S/C17H16N2O3S/c1-10-9-23-16(14(10)17(21)22-2)19-13(20)8-12-5-3-4-11-6-7-18-15(11)12/h3-7,9,18H,8H2,1-2H3,(H,19,20)
InChIKeySJNCXKGDCBKLHV-UHFFFAOYSA-N
XLogP3.51
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester
CID 4668801
methyl 1-{2-oxo-2-[(2-thienylmethyl)amino]ethyl}-1H-indole-3-carboxylate
CID 952050
Methyl 4-methyl-2-(2-(4-(pyridin-4-yl)phenyl)acetamido)thiophene-3-carboxylate
CID 45104966
Ethyl 2-{2-[(1-{2-[(2,6-difluorophenyl)formamido]ethyl}-1H-indol-3-YL)sulfanyl]propanamido}-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 3373852
Ethyl 2-[2-(1H-indol-3-ylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4095436
ethyl 2-(2-((1-ethyl-1H-indol-3-yl)sulfonyl)propanamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 4101871
ethyl 2-(2-((1H-indol-3-yl)thio)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4178118
ethyl 2-[2-(1-methylindol-3-yl)sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4459199
ethyl 2-[2-(1H-indol-3-ylsulfanyl)propanamido]-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
CID 4693061
Ethyl 2-[[2-[1-[2-[(2-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5019563
(E)-N-[(S)-1-(5-Methyl-4-oxo-4H-thieno[2,3-d][1,3]oxazin-2-yl)-ethyl]-3-quinolin-4-yl-acrylamide
CID 6478349
ethyl 5-(dimethylcarbamoyl)-2-[[2-[2-(1H-indol-3-yl)acetyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 24979752

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1H-indol-7-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(1H-indol-7-yl)acetyl]amino]-4-methylthiophene-3-carboxylate (CID 53319945) is methyl 2-[[2-(1H-indol-7-yl)acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(1H-indol-7-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(1H-indol-7-yl)acetyl]amino]-4-methylthiophene-3-carboxylate is COC(=O)c1c(C)csc1NC(=O)Cc1cccc2cc[nH]c12.
What is the InChIKey of methyl 2-[[2-(1H-indol-7-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is SJNCXKGDCBKLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-10-9-23-16(14(10)17(21)22-2)19-13(20)8-12-5-3-4-11-6-7-18-15(11)12/h3-7,9,18H,8H2,1-2H3,(H,19,20).
What are the key properties of methyl 2-[[2-(1H-indol-7-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
methyl 2-[[2-(1H-indol-7-yl)acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1H-indol-7-yl)acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 53319945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).