(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]-2,3-dihydroindole-2-carboxylic acid

C20H21NO5S — CID 66845811

IUPAC(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N3c4ccccc4C[C@H]3C(=O)O)ccc2O1
InChIInChI=1S/C20H21NO5S/c1-20(2)10-9-14-11-15(7-8-18(14)26-20)27(24,25)21-16-6-4-3-5-13(16)12-17(21)19(22)23/h3-8,11,17H,9-10,12H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyMLMCBPJFZMYCQN-KRWDZBQOSA-N
MW387.46 g/mol
LogP2.99
Rot. Bonds3

About (2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]-2,3-dihydroindole-2-carboxylic acid

(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 66845811) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is (2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID66845811
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N3c4ccccc4C[C@H]3C(=O)O)ccc2O1
InChIInChI=1S/C20H21NO5S/c1-20(2)10-9-14-11-15(7-8-18(14)26-20)27(24,25)21-16-6-4-3-5-13(16)12-17(21)19(22)23/h3-8,11,17H,9-10,12H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyMLMCBPJFZMYCQN-KRWDZBQOSA-N
XLogP2.99
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]-2,3-dihydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-naphthalen-2-ylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 164640962
(2R)-1-(4-acetamidophenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 70189180
(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
2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid
CID 87681776
1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 3486672
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
(2S)-1-[4-(3-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 69208495
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-ethyl-2,3-dihydroindole-2-carboxamide
CID 41429174
(2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 55232020
(2S)-1-(dipropylsulfamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 154745822

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]-2,3-dihydroindole-2-carboxylic acid (CID 66845811) is (2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]-2,3-dihydroindole-2-carboxylic acid is CC1(C)CCc2cc(S(=O)(=O)N3c4ccccc4C[C@H]3C(=O)O)ccc2O1.
What is the InChIKey of (2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is MLMCBPJFZMYCQN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-20(2)10-9-14-11-15(7-8-18(14)26-20)27(24,25)21-16-6-4-3-5-13(16)12-17(21)19(22)23/h3-8,11,17H,9-10,12H2,1-2H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 387.46 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 66845811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).