1-(4-tert-butylphenyl)sulfonyl-4-methoxy-2,3-dihydroindole-2-carboxylic acid

C20H23NO5S — CID 66845754

IUPAC1-(4-tert-butylphenyl)sulfonyl-4-methoxy-2,3-dihydroindole-2-carboxylic acid
SMILESCOc1cccc2c1CC(C(=O)O)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H23NO5S/c1-20(2,3)13-8-10-14(11-9-13)27(24,25)21-16-6-5-7-18(26-4)15(16)12-17(21)19(22)23/h5-11,17H,12H2,1-4H3,(H,22,23)
InChIKeyXHNZSAXMGUNKMH-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.20
Rot. Bonds4

About 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-2,3-dihydroindole-2-carboxylic acid

1-(4-tert-butylphenyl)sulfonyl-4-methoxy-2,3-dihydroindole-2-carboxylic acid (PubChem CID 66845754) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-4-methoxy-2,3-dihydroindole-2-carboxylic acid
PubChem CID66845754
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-4-methoxy-2,3-dihydroindole-2-carboxylic acid
SMILESCOc1cccc2c1CC(C(=O)O)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H23NO5S/c1-20(2,3)13-8-10-14(11-9-13)27(24,25)21-16-6-5-7-18(26-4)15(16)12-17(21)19(22)23/h5-11,17H,12H2,1-4H3,(H,22,23)
InChIKeyXHNZSAXMGUNKMH-UHFFFAOYSA-N
XLogP3.20
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 69213586
(2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 66845565
(2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 66845806
(2R)-1-[(2S)-2-amino-2-phenylmethoxycarbonylbutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid
CID 70154973
(2R)-1-(4-acetamidophenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 70189180
3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43172981
(2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide
CID 66846126
dimethyl (2R,3aR,8bS)-4-(4-tert-butylphenyl)sulfonyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-2,3-dicarboxylate
CID 102125233
N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 53257717
(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[(3-hydroxyphenyl)methyl]-2,3-dihydroindole-2-carboxamide
CID 66846804
1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide
CID 16831405
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 69213394

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-2,3-dihydroindole-2-carboxylic acid (CID 66845754) is 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-2,3-dihydroindole-2-carboxylic acid is COc1cccc2c1CC(C(=O)O)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is XHNZSAXMGUNKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-20(2,3)13-8-10-14(11-9-13)27(24,25)21-16-6-5-7-18(26-4)15(16)12-17(21)19(22)23/h5-11,17H,12H2,1-4H3,(H,22,23).
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-2,3-dihydroindole-2-carboxylic acid?
1-(4-tert-butylphenyl)sulfonyl-4-methoxy-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 389.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 66845754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).