2-[[2,3,3-trimethyl-4-(2-sulfoethylcarbamoyl)indole-6-carbonyl]amino]ethanesulfonic acid

C17H23N3O8S2 — CID 87075161

IUPAC2-[[2,3,3-trimethyl-4-(2-sulfoethylcarbamoyl)indole-6-carbonyl]amino]ethanesulfonic acid
SMILESCC1=Nc2cc(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c2C1(C)C
InChIInChI=1S/C17H23N3O8S2/c1-10-17(2,3)14-12(16(22)19-5-7-30(26,27)28)8-11(9-13(14)20-10)15(21)18-4-6-29(23,24)25/h8-9H,4-7H2,1-3H3,(H,18,21)(H,19,22)(H,23,24,25)(H,26,27,28)
InChIKeyPOESZPHPYODWMW-UHFFFAOYSA-N
MW461.52 g/mol
LogP0.31
Rot. Bonds8

About 2-[[2,3,3-trimethyl-4-(2-sulfoethylcarbamoyl)indole-6-carbonyl]amino]ethanesulfonic acid

2-[[2,3,3-trimethyl-4-(2-sulfoethylcarbamoyl)indole-6-carbonyl]amino]ethanesulfonic acid (PubChem CID 87075161) has the molecular formula C17H23N3O8S2 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[[2,3,3-trimethyl-4-(2-sulfoethylcarbamoyl)indole-6-carbonyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2,3,3-trimethyl-4-(2-sulfoethylcarbamoyl)indole-6-carbonyl]amino]ethanesulfonic acid
PubChem CID87075161
Molecular FormulaC17H23N3O8S2
Molecular Weight461.52 g/mol
Exact Mass461.09
IUPAC Name2-[[2,3,3-trimethyl-4-(2-sulfoethylcarbamoyl)indole-6-carbonyl]amino]ethanesulfonic acid
SMILESCC1=Nc2cc(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c2C1(C)C
InChIInChI=1S/C17H23N3O8S2/c1-10-17(2,3)14-12(16(22)19-5-7-30(26,27)28)8-11(9-13(14)20-10)15(21)18-4-6-29(23,24)25/h8-9H,4-7H2,1-3H3,(H,18,21)(H,19,22)(H,23,24,25)(H,26,27,28)
InChIKeyPOESZPHPYODWMW-UHFFFAOYSA-N
XLogP0.31
TPSA179.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-[4-[4-(ethylamino)-4-oxobutanoyl]-2,3,3-trimethylindol-6-yl]-4-oxobutanamide
CID 159622570
2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid
CID 155758744
2-[(4-ethylbenzoyl)amino]ethanesulfonic acid
CID 90066946
2-(7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carbonylamino)ethanesulfonic acid
CID 134285773
8-(2-sulfoethylcarbamoyl)naphthalene-1-carboxylic acid
CID 87260631
2-[[6-(2-sulfoethylcarbamoyl)-4-(2,3,3-trimethylbenzo[g]indol-5-yl)pyridine-2-carbonyl]amino]acetic acid
CID 88569635
3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid
CID 59745137
1-(4-butanoyl-2,3,3-trimethylindol-6-yl)butan-1-one;tris(carbon dioxide);3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-pentyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-propyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4,6-di(butanoyl)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;oxathiolane 2,2-dioxide;pentakis(sulfur trioxide)
CID 158862360
2-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]ethanesulfonic acid
CID 154601752
2-[(4-formylbenzoyl)amino]ethanesulfonic acid
CID 15250596
2-[[4-methoxy-3-(methylaminomethyl)benzoyl]amino]ethanesulfonic acid
CID 163442773
6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid
CID 177339164

Frequently Asked Questions

What is the IUPAC name of 2-[[2,3,3-trimethyl-4-(2-sulfoethylcarbamoyl)indole-6-carbonyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[2,3,3-trimethyl-4-(2-sulfoethylcarbamoyl)indole-6-carbonyl]amino]ethanesulfonic acid (CID 87075161) is 2-[[2,3,3-trimethyl-4-(2-sulfoethylcarbamoyl)indole-6-carbonyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2,3,3-trimethyl-4-(2-sulfoethylcarbamoyl)indole-6-carbonyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[2,3,3-trimethyl-4-(2-sulfoethylcarbamoyl)indole-6-carbonyl]amino]ethanesulfonic acid is CC1=Nc2cc(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c2C1(C)C.
What is the InChIKey of 2-[[2,3,3-trimethyl-4-(2-sulfoethylcarbamoyl)indole-6-carbonyl]amino]ethanesulfonic acid?
The InChIKey is POESZPHPYODWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O8S2/c1-10-17(2,3)14-12(16(22)19-5-7-30(26,27)28)8-11(9-13(14)20-10)15(21)18-4-6-29(23,24)25/h8-9H,4-7H2,1-3H3,(H,18,21)(H,19,22)(H,23,24,25)(H,26,27,28).
What are the key properties of 2-[[2,3,3-trimethyl-4-(2-sulfoethylcarbamoyl)indole-6-carbonyl]amino]ethanesulfonic acid?
2-[[2,3,3-trimethyl-4-(2-sulfoethylcarbamoyl)indole-6-carbonyl]amino]ethanesulfonic acid has a molecular weight of 461.52 g/mol, XLogP of 0.31, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3,3-trimethyl-4-(2-sulfoethylcarbamoyl)indole-6-carbonyl]amino]ethanesulfonic acid is sourced from PubChem (CID 87075161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).