(2S)-spiro[1,3-dihydroindole-2,3'-oxirane]-2',2'-diol

C9H9NO3 — CID 155488692

IUPAC(2S)-spiro[1,3-dihydroindole-2,3'-oxirane]-2',2'-diol
SMILESOC1(O)O[C@@]12Cc1ccccc1N2
InChIInChI=1S/C9H9NO3/c11-9(12)8(13-9)5-6-3-1-2-4-7(6)10-8/h1-4,10-12H,5H2/t8-/m0/s1
InChIKeyIDIMHWSRGSJGMT-QMMMGPOBSA-N
MW179.18 g/mol
LogP0.02
Rot. Bonds

About (2S)-spiro[1,3-dihydroindole-2,3'-oxirane]-2',2'-diol

(2S)-spiro[1,3-dihydroindole-2,3'-oxirane]-2',2'-diol (PubChem CID 155488692) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is (2S)-spiro[1,3-dihydroindole-2,3'-oxirane]-2',2'-diol.

Molecular Properties

Compound Name(2S)-spiro[1,3-dihydroindole-2,3'-oxirane]-2',2'-diol
PubChem CID155488692
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name(2S)-spiro[1,3-dihydroindole-2,3'-oxirane]-2',2'-diol
SMILESOC1(O)O[C@@]12Cc1ccccc1N2
InChIInChI=1S/C9H9NO3/c11-9(12)8(13-9)5-6-3-1-2-4-7(6)10-8/h1-4,10-12H,5H2/t8-/m0/s1
InChIKeyIDIMHWSRGSJGMT-QMMMGPOBSA-N
XLogP0.02
TPSA65.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

spiro[1,3-dihydroindole-2,3'-dioxirane]
CID 174997993
2,2-dimethyl-1,3-dihydroindole;ethane
CID 90930598
spiro[1,3-dihydroindole-2,3'-2,4-dihydro-1,2-benzoxazine]
CID 68534148
2-chloro-1,3-dihydroindole-2-carboxylic acid
CID 57188520
2-(hydroxymethyl)-1,3-dihydroindole-2-carboxylic acid
CID 175545746
N-[(2S)-2-methyl-1,3-dihydroindol-2-yl]acetamide
CID 97107696
1'-methylspiro[1,3-dihydroindole-2,4'-piperidine]
CID 170208528
(1S,9R)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-1,9-diol
CID 51028831
2-methyl-2-prop-2-enyl-1,3-dihydroindole
CID 102526165
(2R)-spiro[1,3-dihydroindole-2,2'-chromene]
CID 102496123
2-(2-propan-2-yl-1,3-dihydroindol-2-yl)acetic acid
CID 20766235
(2S)-spiro[1,3-dihydroindole-2,2'-1,4-benzoxazine]
CID 58843995

Frequently Asked Questions

What is the IUPAC name of (2S)-spiro[1,3-dihydroindole-2,3'-oxirane]-2',2'-diol?
The IUPAC name of (2S)-spiro[1,3-dihydroindole-2,3'-oxirane]-2',2'-diol (CID 155488692) is (2S)-spiro[1,3-dihydroindole-2,3'-oxirane]-2',2'-diol.
What is the SMILES notation for (2S)-spiro[1,3-dihydroindole-2,3'-oxirane]-2',2'-diol?
The canonical SMILES for (2S)-spiro[1,3-dihydroindole-2,3'-oxirane]-2',2'-diol is OC1(O)O[C@@]12Cc1ccccc1N2.
What is the InChIKey of (2S)-spiro[1,3-dihydroindole-2,3'-oxirane]-2',2'-diol?
The InChIKey is IDIMHWSRGSJGMT-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9NO3/c11-9(12)8(13-9)5-6-3-1-2-4-7(6)10-8/h1-4,10-12H,5H2/t8-/m0/s1.
What are the key properties of (2S)-spiro[1,3-dihydroindole-2,3'-oxirane]-2',2'-diol?
(2S)-spiro[1,3-dihydroindole-2,3'-oxirane]-2',2'-diol has a molecular weight of 179.18 g/mol, XLogP of 0.02, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-spiro[1,3-dihydroindole-2,3'-oxirane]-2',2'-diol is sourced from PubChem (CID 155488692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).