2-[2-methyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfanylphenyl)methyl]-6,7-dihydro-5H-indol-1-yl]acetic acid

C22H26N2O3S — CID 143971515

IUPAC2-[2-methyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfanylphenyl)methyl]-6,7-dihydro-5H-indol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2SN2CCCC2)c2c(n1CC(=O)O)CCCC2=O
InChIInChI=1S/C22H26N2O3S/c1-15-17(22-18(8-6-9-19(22)25)24(15)14-21(26)27)13-16-7-2-3-10-20(16)28-23-11-4-5-12-23/h2-3,7,10H,4-6,8-9,11-14H2,1H3,(H,26,27)
InChIKeyGXTSSKOCWUQLJW-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.09
Rot. Bonds6

About 2-[2-methyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfanylphenyl)methyl]-6,7-dihydro-5H-indol-1-yl]acetic acid

2-[2-methyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfanylphenyl)methyl]-6,7-dihydro-5H-indol-1-yl]acetic acid (PubChem CID 143971515) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[2-methyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfanylphenyl)methyl]-6,7-dihydro-5H-indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfanylphenyl)methyl]-6,7-dihydro-5H-indol-1-yl]acetic acid
PubChem CID143971515
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name2-[2-methyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfanylphenyl)methyl]-6,7-dihydro-5H-indol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2SN2CCCC2)c2c(n1CC(=O)O)CCCC2=O
InChIInChI=1S/C22H26N2O3S/c1-15-17(22-18(8-6-9-19(22)25)24(15)14-21(26)27)13-16-7-2-3-10-20(16)28-23-11-4-5-12-23/h2-3,7,10H,4-6,8-9,11-14H2,1H3,(H,26,27)
InChIKeyGXTSSKOCWUQLJW-UHFFFAOYSA-N
XLogP4.09
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfanylphenyl)methyl]-6,7-dihydro-5H-indol-1-yl]acetic acid?
The IUPAC name of 2-[2-methyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfanylphenyl)methyl]-6,7-dihydro-5H-indol-1-yl]acetic acid (CID 143971515) is 2-[2-methyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfanylphenyl)methyl]-6,7-dihydro-5H-indol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfanylphenyl)methyl]-6,7-dihydro-5H-indol-1-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfanylphenyl)methyl]-6,7-dihydro-5H-indol-1-yl]acetic acid is Cc1c(Cc2ccccc2SN2CCCC2)c2c(n1CC(=O)O)CCCC2=O.
What is the InChIKey of 2-[2-methyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfanylphenyl)methyl]-6,7-dihydro-5H-indol-1-yl]acetic acid?
The InChIKey is GXTSSKOCWUQLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-15-17(22-18(8-6-9-19(22)25)24(15)14-21(26)27)13-16-7-2-3-10-20(16)28-23-11-4-5-12-23/h2-3,7,10H,4-6,8-9,11-14H2,1H3,(H,26,27).
What are the key properties of 2-[2-methyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfanylphenyl)methyl]-6,7-dihydro-5H-indol-1-yl]acetic acid?
2-[2-methyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfanylphenyl)methyl]-6,7-dihydro-5H-indol-1-yl]acetic acid has a molecular weight of 398.53 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfanylphenyl)methyl]-6,7-dihydro-5H-indol-1-yl]acetic acid is sourced from PubChem (CID 143971515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).