(4S,5R)-5-(1-methylindol-3-yl)-4-nitrothiolan-3-ol

C13H14N2O3S — CID 46210754

IUPAC(4S,5R)-5-(1-methylindol-3-yl)-4-nitrothiolan-3-ol
SMILESCn1cc([C@H]2SCC(O)[C@@H]2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C13H14N2O3S/c1-14-6-9(8-4-2-3-5-10(8)14)13-12(15(17)18)11(16)7-19-13/h2-6,11-13,16H,7H2,1H3/t11?,12-,13+/m0/s1
InChIKeyCPMYCDBKLYSQGT-LWNNLKQOSA-N
MW278.33 g/mol
LogP1.97
Rot. Bonds2

About (4S,5R)-5-(1-methylindol-3-yl)-4-nitrothiolan-3-ol

(4S,5R)-5-(1-methylindol-3-yl)-4-nitrothiolan-3-ol (PubChem CID 46210754) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is (4S,5R)-5-(1-methylindol-3-yl)-4-nitrothiolan-3-ol.

Molecular Properties

Compound Name(4S,5R)-5-(1-methylindol-3-yl)-4-nitrothiolan-3-ol
PubChem CID46210754
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(4S,5R)-5-(1-methylindol-3-yl)-4-nitrothiolan-3-ol
SMILESCn1cc([C@H]2SCC(O)[C@@H]2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C13H14N2O3S/c1-14-6-9(8-4-2-3-5-10(8)14)13-12(15(17)18)11(16)7-19-13/h2-6,11-13,16H,7H2,1H3/t11?,12-,13+/m0/s1
InChIKeyCPMYCDBKLYSQGT-LWNNLKQOSA-N
XLogP1.97
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-2-(1-methylindol-3-yl)cyclopropane-1-carboxylic acid
CID 67289453
2-(1-methylindol-3-yl)cyclopropane-1-carboxylic acid
CID 67289450
ethyl 2-[6-bromo-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate
CID 71523915
3-(2-hydroxyethyl)-2-(1-methylindol-3-yl)-1,3-thiazolidin-4-one
CID 23995593
ethyl 2-[7-methoxy-4-(1-methylindol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate
CID 102201824
1-methyl-3-[(E)-2-nitroprop-1-enyl]indole
CID 5286025
(3R)-3-(1-methylindol-3-yl)-2,3-dihydroisoindol-1-one
CID 53348652
[1-methyl-4-(1-methylindol-3-yl)pyrrolidin-3-yl]methanamine
CID 82622276
(3S)-3-(1-methylindol-3-yl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione
CID 942919
2-(1-methylindol-3-yl)-3-(2-phenoxyethyl)-1,3-thiazolidin-4-one
CID 74227128
5-(1-methylindol-3-yl)-2,5-dihydropyran-6-one
CID 71739897
(3,4-dihydroxypyrrolidin-1-yl)-(1-methylindol-3-yl)methanone
CID 106671237

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(1-methylindol-3-yl)-4-nitrothiolan-3-ol?
The IUPAC name of (4S,5R)-5-(1-methylindol-3-yl)-4-nitrothiolan-3-ol (CID 46210754) is (4S,5R)-5-(1-methylindol-3-yl)-4-nitrothiolan-3-ol.
What is the SMILES notation for (4S,5R)-5-(1-methylindol-3-yl)-4-nitrothiolan-3-ol?
The canonical SMILES for (4S,5R)-5-(1-methylindol-3-yl)-4-nitrothiolan-3-ol is Cn1cc([C@H]2SCC(O)[C@@H]2[N+](=O)[O-])c2ccccc21.
What is the InChIKey of (4S,5R)-5-(1-methylindol-3-yl)-4-nitrothiolan-3-ol?
The InChIKey is CPMYCDBKLYSQGT-LWNNLKQOSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-14-6-9(8-4-2-3-5-10(8)14)13-12(15(17)18)11(16)7-19-13/h2-6,11-13,16H,7H2,1H3/t11?,12-,13+/m0/s1.
What are the key properties of (4S,5R)-5-(1-methylindol-3-yl)-4-nitrothiolan-3-ol?
(4S,5R)-5-(1-methylindol-3-yl)-4-nitrothiolan-3-ol has a molecular weight of 278.33 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(1-methylindol-3-yl)-4-nitrothiolan-3-ol is sourced from PubChem (CID 46210754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).