2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydroindol-1-yl]acetic acid

C22H28N2O4S — CID 45254808

IUPAC2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydroindol-1-yl]acetic acid
SMILESCc1c(Cc2ccc(S(=O)(=O)N3CCCC3)cc2)c2c(n1CC(=O)O)CCCC2
InChIInChI=1S/C22H28N2O4S/c1-16-20(19-6-2-3-7-21(19)24(16)15-22(25)26)14-17-8-10-18(11-9-17)29(27,28)23-12-4-5-13-23/h8-11H,2-7,12-15H2,1H3,(H,25,26)
InChIKeyNANAAPFXXMPCDM-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.14
Rot. Bonds6

About 2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydroindol-1-yl]acetic acid

2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydroindol-1-yl]acetic acid (PubChem CID 45254808) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydroindol-1-yl]acetic acid
PubChem CID45254808
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydroindol-1-yl]acetic acid
SMILESCc1c(Cc2ccc(S(=O)(=O)N3CCCC3)cc2)c2c(n1CC(=O)O)CCCC2
InChIInChI=1S/C22H28N2O4S/c1-16-20(19-6-2-3-7-21(19)24(16)15-22(25)26)14-17-8-10-18(11-9-17)29(27,28)23-12-4-5-13-23/h8-11H,2-7,12-15H2,1H3,(H,25,26)
InChIKeyNANAAPFXXMPCDM-UHFFFAOYSA-N
XLogP3.14
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydroindol-1-yl]acetic acid?
The IUPAC name of 2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydroindol-1-yl]acetic acid (CID 45254808) is 2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydroindol-1-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydroindol-1-yl]acetic acid is Cc1c(Cc2ccc(S(=O)(=O)N3CCCC3)cc2)c2c(n1CC(=O)O)CCCC2.
What is the InChIKey of 2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydroindol-1-yl]acetic acid?
The InChIKey is NANAAPFXXMPCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16-20(19-6-2-3-7-21(19)24(16)15-22(25)26)14-17-8-10-18(11-9-17)29(27,28)23-12-4-5-13-23/h8-11H,2-7,12-15H2,1H3,(H,25,26).
What are the key properties of 2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydroindol-1-yl]acetic acid?
2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydroindol-1-yl]acetic acid has a molecular weight of 416.54 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydroindol-1-yl]acetic acid is sourced from PubChem (CID 45254808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).