(2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid

C19H21NO5S — CID 66845806

IUPAC(2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(C)Oc1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=O)O)cc1
InChIInChI=1S/C19H21NO5S/c1-19(2,3)25-14-8-10-15(11-9-14)26(23,24)20-16-7-5-4-6-13(16)12-17(20)18(21)22/h4-11,17H,12H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyDHNSCTKZCWPNMG-KRWDZBQOSA-N
MW375.45 g/mol
LogP3.07
Rot. Bonds4

About (2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid

(2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 66845806) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is (2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID66845806
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name(2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)(C)Oc1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=O)O)cc1
InChIInChI=1S/C19H21NO5S/c1-19(2,3)25-14-8-10-15(11-9-14)26(23,24)20-16-7-5-4-6-13(16)12-17(20)18(21)22/h4-11,17H,12H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyDHNSCTKZCWPNMG-KRWDZBQOSA-N
XLogP3.07
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide
CID 18714977
(2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 66845565
(2R)-1-(4-acetamidophenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 70189180
(2S)-1-naphthalen-2-ylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 164640962
1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 3486672
1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide
CID 16831405
(2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 55232020
1-(2,5-dimethylfuran-3-yl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 102554077
(2R)-1-(2,5-dimethylfuran-3-yl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 99635051
(2R)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 10195981
(2S)-1-[4-(3-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 69208495
methyl 1-(4-hydroxyphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
CID 67437069

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid (CID 66845806) is (2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid is CC(C)(C)Oc1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is DHNSCTKZCWPNMG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-19(2,3)25-14-8-10-15(11-9-14)26(23,24)20-16-7-5-4-6-13(16)12-17(20)18(21)22/h4-11,17H,12H2,1-3H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 66845806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).