2-[3-[2-[[4-(dimethylamino)phenyl]sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid

C22H27N3O4S — CID 163778327

IUPAC2-[3-[2-[[4-(dimethylamino)phenyl]sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(CCN(C)S(=O)(=O)c2ccc(N(C)C)cc2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C22H27N3O4S/c1-16-19(20-7-5-6-8-21(20)25(16)15-22(26)27)13-14-24(4)30(28,29)18-11-9-17(10-12-18)23(2)3/h5-12H,13-15H2,1-4H3,(H,26,27)
InChIKeyMMKOLGKRBMOWQW-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.96
Rot. Bonds8

About 2-[3-[2-[[4-(dimethylamino)phenyl]sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid

2-[3-[2-[[4-(dimethylamino)phenyl]sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid (PubChem CID 163778327) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[3-[2-[[4-(dimethylamino)phenyl]sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[4-(dimethylamino)phenyl]sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid
PubChem CID163778327
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2-[3-[2-[[4-(dimethylamino)phenyl]sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(CCN(C)S(=O)(=O)c2ccc(N(C)C)cc2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C22H27N3O4S/c1-16-19(20-7-5-6-8-21(20)25(16)15-22(26)27)13-14-24(4)30(28,29)18-11-9-17(10-12-18)23(2)3/h5-12H,13-15H2,1-4H3,(H,26,27)
InChIKeyMMKOLGKRBMOWQW-UHFFFAOYSA-N
XLogP2.96
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.96
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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Related Compounds

2-[3-[2-[methanethioyl(2-phenylethyl)amino]ethyl]-2-methylindol-1-yl]acetic acid
CID 143820974
2-[3-[2-[benzyl-[4-(dimethylamino)phenyl]sulfonylamino]ethyl]indol-1-yl]acetic acid
CID 163565640
2-(2-methyl-3-sulfamoylindol-1-yl)acetic acid
CID 82696049
2-[3-(2-aminoethyl)-2-methylindol-1-yl]acetamide
CID 54594673
2-[3-(2-aminoacetyl)-2-methylindol-1-yl]acetic acid
CID 170858001
2-[2-methyl-3-[(6-oxo-1H-pyridazin-3-yl)methyl]indol-1-yl]acetic acid
CID 67150827
2-[5-fluoro-3-[fluoro(phenyl)sulfamoyl]-2-methylindol-1-yl]acetic acid
CID 91058598
2-(2,3,4-trimethylindol-1-yl)acetic acid
CID 21386792
2-[(3S)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b]indol-9-yl]acetic acid
CID 73441972
N-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 983510
N-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-(9-oxoacridin-10-yl)acetamide
CID 30041609
1-(benzenesulfonyl)-3-[2-(1-benzyl-2-methylindol-3-yl)ethyl]thiourea
CID 25042513

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[4-(dimethylamino)phenyl]sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[[4-(dimethylamino)phenyl]sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid (CID 163778327) is 2-[3-[2-[[4-(dimethylamino)phenyl]sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[4-(dimethylamino)phenyl]sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[[4-(dimethylamino)phenyl]sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid is Cc1c(CCN(C)S(=O)(=O)c2ccc(N(C)C)cc2)c2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[2-[[4-(dimethylamino)phenyl]sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid?
The InChIKey is MMKOLGKRBMOWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-16-19(20-7-5-6-8-21(20)25(16)15-22(26)27)13-14-24(4)30(28,29)18-11-9-17(10-12-18)23(2)3/h5-12H,13-15H2,1-4H3,(H,26,27).
What are the key properties of 2-[3-[2-[[4-(dimethylamino)phenyl]sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid?
2-[3-[2-[[4-(dimethylamino)phenyl]sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid has a molecular weight of 429.54 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[4-(dimethylamino)phenyl]sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 163778327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).