2-[5-acetamido-3-(2,3-dihydro-1-benzothiophen-5-ylmethyl)-2-methylindol-1-yl]acetic acid

C22H22N2O3S — CID 138662311

IUPAC2-[5-acetamido-3-(2,3-dihydro-1-benzothiophen-5-ylmethyl)-2-methylindol-1-yl]acetic acid
SMILESCC(=O)Nc1ccc2c(c1)c(Cc1ccc3c(c1)CCS3)c(C)n2CC(=O)O
InChIInChI=1S/C22H22N2O3S/c1-13-18(10-15-3-6-21-16(9-15)7-8-28-21)19-11-17(23-14(2)25)4-5-20(19)24(13)12-22(26)27/h3-6,9,11H,7-8,10,12H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyBYJXJCUNDCVQAC-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.23
Rot. Bonds5

About 2-[5-acetamido-3-(2,3-dihydro-1-benzothiophen-5-ylmethyl)-2-methylindol-1-yl]acetic acid

2-[5-acetamido-3-(2,3-dihydro-1-benzothiophen-5-ylmethyl)-2-methylindol-1-yl]acetic acid (PubChem CID 138662311) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[5-acetamido-3-(2,3-dihydro-1-benzothiophen-5-ylmethyl)-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-acetamido-3-(2,3-dihydro-1-benzothiophen-5-ylmethyl)-2-methylindol-1-yl]acetic acid
PubChem CID138662311
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name2-[5-acetamido-3-(2,3-dihydro-1-benzothiophen-5-ylmethyl)-2-methylindol-1-yl]acetic acid
SMILESCC(=O)Nc1ccc2c(c1)c(Cc1ccc3c(c1)CCS3)c(C)n2CC(=O)O
InChIInChI=1S/C22H22N2O3S/c1-13-18(10-15-3-6-21-16(9-15)7-8-28-21)19-11-17(23-14(2)25)4-5-20(19)24(13)12-22(26)27/h3-6,9,11H,7-8,10,12H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyBYJXJCUNDCVQAC-UHFFFAOYSA-N
XLogP4.23
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774273
2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159539
2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid
CID 67159554
2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 138662338
2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid
CID 67159649
2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid
CID 157246591
2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-2-methylpyrrolo[3,2-c]pyridin-1-yl]acetic acid
CID 138662361
2-[5-fluoro-3-[[1-[(2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid
CID 52919156
(2S)-2-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)acetic acid
CID 70567084
2-[5-chloro-3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid
CID 52919414
2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159978
ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate
CID 116932100

Frequently Asked Questions

What is the IUPAC name of 2-[5-acetamido-3-(2,3-dihydro-1-benzothiophen-5-ylmethyl)-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[5-acetamido-3-(2,3-dihydro-1-benzothiophen-5-ylmethyl)-2-methylindol-1-yl]acetic acid (CID 138662311) is 2-[5-acetamido-3-(2,3-dihydro-1-benzothiophen-5-ylmethyl)-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-acetamido-3-(2,3-dihydro-1-benzothiophen-5-ylmethyl)-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[5-acetamido-3-(2,3-dihydro-1-benzothiophen-5-ylmethyl)-2-methylindol-1-yl]acetic acid is CC(=O)Nc1ccc2c(c1)c(Cc1ccc3c(c1)CCS3)c(C)n2CC(=O)O.
What is the InChIKey of 2-[5-acetamido-3-(2,3-dihydro-1-benzothiophen-5-ylmethyl)-2-methylindol-1-yl]acetic acid?
The InChIKey is BYJXJCUNDCVQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-13-18(10-15-3-6-21-16(9-15)7-8-28-21)19-11-17(23-14(2)25)4-5-20(19)24(13)12-22(26)27/h3-6,9,11H,7-8,10,12H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 2-[5-acetamido-3-(2,3-dihydro-1-benzothiophen-5-ylmethyl)-2-methylindol-1-yl]acetic acid?
2-[5-acetamido-3-(2,3-dihydro-1-benzothiophen-5-ylmethyl)-2-methylindol-1-yl]acetic acid has a molecular weight of 394.50 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetamido-3-(2,3-dihydro-1-benzothiophen-5-ylmethyl)-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 138662311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).