2-[5-(2-cyclopropyl-2-oxoethyl)-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methylindol-1-yl]acetic acid

C25H25NO5S — CID 157403241

IUPAC2-[5-(2-cyclopropyl-2-oxoethyl)-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccc3c(c2)CCS3(=O)=O)c2cc(CC(=O)C3CC3)ccc2n1CC(=O)O
InChIInChI=1S/C25H25NO5S/c1-15-20(11-16-3-7-24-19(10-16)8-9-32(24,30)31)21-12-17(13-23(27)18-4-5-18)2-6-22(21)26(15)14-25(28)29/h2-3,6-7,10,12,18H,4-5,8-9,11,13-14H2,1H3,(H,28,29)
InChIKeyORLPBDZLGZZDQD-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.48
Rot. Bonds7

About 2-[5-(2-cyclopropyl-2-oxoethyl)-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methylindol-1-yl]acetic acid

2-[5-(2-cyclopropyl-2-oxoethyl)-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methylindol-1-yl]acetic acid (PubChem CID 157403241) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-[5-(2-cyclopropyl-2-oxoethyl)-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2-cyclopropyl-2-oxoethyl)-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methylindol-1-yl]acetic acid
PubChem CID157403241
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name2-[5-(2-cyclopropyl-2-oxoethyl)-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccc3c(c2)CCS3(=O)=O)c2cc(CC(=O)C3CC3)ccc2n1CC(=O)O
InChIInChI=1S/C25H25NO5S/c1-15-20(11-16-3-7-24-19(10-16)8-9-32(24,30)31)21-12-17(13-23(27)18-4-5-18)2-6-22(21)26(15)14-25(28)29/h2-3,6-7,10,12,18H,4-5,8-9,11,13-14H2,1H3,(H,28,29)
InChIKeyORLPBDZLGZZDQD-UHFFFAOYSA-N
XLogP3.48
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-cyclopropyl-2-oxoethyl)-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[5-(2-cyclopropyl-2-oxoethyl)-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methylindol-1-yl]acetic acid (CID 157403241) is 2-[5-(2-cyclopropyl-2-oxoethyl)-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(2-cyclopropyl-2-oxoethyl)-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[5-(2-cyclopropyl-2-oxoethyl)-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methylindol-1-yl]acetic acid is Cc1c(Cc2ccc3c(c2)CCS3(=O)=O)c2cc(CC(=O)C3CC3)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-(2-cyclopropyl-2-oxoethyl)-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methylindol-1-yl]acetic acid?
The InChIKey is ORLPBDZLGZZDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-15-20(11-16-3-7-24-19(10-16)8-9-32(24,30)31)21-12-17(13-23(27)18-4-5-18)2-6-22(21)26(15)14-25(28)29/h2-3,6-7,10,12,18H,4-5,8-9,11,13-14H2,1H3,(H,28,29).
What are the key properties of 2-[5-(2-cyclopropyl-2-oxoethyl)-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methylindol-1-yl]acetic acid?
2-[5-(2-cyclopropyl-2-oxoethyl)-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methylindol-1-yl]acetic acid has a molecular weight of 451.54 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-cyclopropyl-2-oxoethyl)-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 157403241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).