1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-3-carboxylic acid

C21H18N2O4 — CID 10021528

IUPAC1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-3-carboxylic acid
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](n2cc(C(=O)O)c3ccccc32)[C@@H]1O
InChIInChI=1S/C21H18N2O4/c1-21(2)19(24)18(14-9-12(10-22)7-8-17(14)27-21)23-11-15(20(25)26)13-5-3-4-6-16(13)23/h3-9,11,18-19,24H,1-2H3,(H,25,26)/t18-,19+/m1/s1
InChIKeyXYSPJNRATCYLRB-MOPGFXCFSA-N
MW362.39 g/mol
LogP3.33
Rot. Bonds2

About 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-3-carboxylic acid

1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-3-carboxylic acid (PubChem CID 10021528) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-3-carboxylic acid
PubChem CID10021528
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-3-carboxylic acid
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](n2cc(C(=O)O)c3ccccc32)[C@@H]1O
InChIInChI=1S/C21H18N2O4/c1-21(2)19(24)18(14-9-12(10-22)7-8-17(14)27-21)23-11-15(20(25)26)13-5-3-4-6-16(13)23/h3-9,11,18-19,24H,1-2H3,(H,25,26)/t18-,19+/m1/s1
InChIKeyXYSPJNRATCYLRB-MOPGFXCFSA-N
XLogP3.33
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-3-carboxylic acid with MolForge

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Related Compounds

(3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile
CID 14511072
4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22122943
3-hydroxy-2,2-dimethyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 19373583
(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 70411192
3-hydroxy-2,2-dimethyl-4-(3-nitro-2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
CID 14182577
[1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate
CID 22122800
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide
CID 44522849
4-(5-chloro-3-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22122687
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylurea
CID 15634868
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 139667245
(3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile
CID 22844947
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopropyl)-3,4-dihydrochromene-6-carbonitrile
CID 18643455

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-3-carboxylic acid?
The IUPAC name of 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-3-carboxylic acid (CID 10021528) is 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-3-carboxylic acid?
The canonical SMILES for 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-3-carboxylic acid is CC1(C)Oc2ccc(C#N)cc2[C@@H](n2cc(C(=O)O)c3ccccc32)[C@@H]1O.
What is the InChIKey of 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-3-carboxylic acid?
The InChIKey is XYSPJNRATCYLRB-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-21(2)19(24)18(14-9-12(10-22)7-8-17(14)27-21)23-11-15(20(25)26)13-5-3-4-6-16(13)23/h3-9,11,18-19,24H,1-2H3,(H,25,26)/t18-,19+/m1/s1.
What are the key properties of 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-3-carboxylic acid?
1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-3-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-3-carboxylic acid is sourced from PubChem (CID 10021528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).