2-[(1,2-dimethylindol-3-yl)sulfonyl-propan-2-ylamino]acetic acid

C15H20N2O4S — CID 122072175

IUPAC2-[(1,2-dimethylindol-3-yl)sulfonyl-propan-2-ylamino]acetic acid
SMILESCc1c(S(=O)(=O)N(CC(=O)O)C(C)C)c2ccccc2n1C
InChIInChI=1S/C15H20N2O4S/c1-10(2)17(9-14(18)19)22(20,21)15-11(3)16(4)13-8-6-5-7-12(13)15/h5-8,10H,9H2,1-4H3,(H,18,19)
InChIKeyUBRMPTVYKWQKDY-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.97
Rot. Bonds5

About 2-[(1,2-dimethylindol-3-yl)sulfonyl-propan-2-ylamino]acetic acid

2-[(1,2-dimethylindol-3-yl)sulfonyl-propan-2-ylamino]acetic acid (PubChem CID 122072175) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[(1,2-dimethylindol-3-yl)sulfonyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,2-dimethylindol-3-yl)sulfonyl-propan-2-ylamino]acetic acid
PubChem CID122072175
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name2-[(1,2-dimethylindol-3-yl)sulfonyl-propan-2-ylamino]acetic acid
SMILESCc1c(S(=O)(=O)N(CC(=O)O)C(C)C)c2ccccc2n1C
InChIInChI=1S/C15H20N2O4S/c1-10(2)17(9-14(18)19)22(20,21)15-11(3)16(4)13-8-6-5-7-12(13)15/h5-8,10H,9H2,1-4H3,(H,18,19)
InChIKeyUBRMPTVYKWQKDY-UHFFFAOYSA-N
XLogP1.97
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,2-dimethylindol-3-yl)sulfonyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(1,2-dimethylindol-3-yl)sulfonyl-propan-2-ylamino]acetic acid (CID 122072175) is 2-[(1,2-dimethylindol-3-yl)sulfonyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(1,2-dimethylindol-3-yl)sulfonyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(1,2-dimethylindol-3-yl)sulfonyl-propan-2-ylamino]acetic acid is Cc1c(S(=O)(=O)N(CC(=O)O)C(C)C)c2ccccc2n1C.
What is the InChIKey of 2-[(1,2-dimethylindol-3-yl)sulfonyl-propan-2-ylamino]acetic acid?
The InChIKey is UBRMPTVYKWQKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-10(2)17(9-14(18)19)22(20,21)15-11(3)16(4)13-8-6-5-7-12(13)15/h5-8,10H,9H2,1-4H3,(H,18,19).
What are the key properties of 2-[(1,2-dimethylindol-3-yl)sulfonyl-propan-2-ylamino]acetic acid?
2-[(1,2-dimethylindol-3-yl)sulfonyl-propan-2-ylamino]acetic acid has a molecular weight of 324.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2-dimethylindol-3-yl)sulfonyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 122072175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).