[2-hydroxy-3-(3-oxoindol-2-yl)indol-1-yl]methyl methanesulfonate

C18H14N2O5S — CID 170080970

IUPAC[2-hydroxy-3-(3-oxoindol-2-yl)indol-1-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCn1c(O)c(C2=Nc3ccccc3C2=O)c2ccccc21
InChIInChI=1S/C18H14N2O5S/c1-26(23,24)25-10-20-14-9-5-3-7-12(14)15(18(20)22)16-17(21)11-6-2-4-8-13(11)19-16/h2-9,22H,10H2,1H3
InChIKeyPZRMQWOCCBPZSU-UHFFFAOYSA-N
MW370.39 g/mol
LogP2.60
Rot. Bonds4

About [2-hydroxy-3-(3-oxoindol-2-yl)indol-1-yl]methyl methanesulfonate

[2-hydroxy-3-(3-oxoindol-2-yl)indol-1-yl]methyl methanesulfonate (PubChem CID 170080970) has the molecular formula C18H14N2O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is [2-hydroxy-3-(3-oxoindol-2-yl)indol-1-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-hydroxy-3-(3-oxoindol-2-yl)indol-1-yl]methyl methanesulfonate
PubChem CID170080970
Molecular FormulaC18H14N2O5S
Molecular Weight370.39 g/mol
Exact Mass370.06
IUPAC Name[2-hydroxy-3-(3-oxoindol-2-yl)indol-1-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCn1c(O)c(C2=Nc3ccccc3C2=O)c2ccccc21
InChIInChI=1S/C18H14N2O5S/c1-26(23,24)25-10-20-14-9-5-3-7-12(14)15(18(20)22)16-17(21)11-6-2-4-8-13(11)19-16/h2-9,22H,10H2,1H3
InChIKeyPZRMQWOCCBPZSU-UHFFFAOYSA-N
XLogP2.60
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-hydroxy-1-(piperidine-1-carbonyl)indol-3-yl]indol-3-one
CID 168852584
2-(3-oxoindol-2-yl)indol-3-one
CID 11858820
2-(7-chloro-2-hydroxy-1H-indol-3-yl)indol-3-one
CID 135423851
2-(2-hydroxy-1H-pyrrolo[2,3-b]pyridin-3-yl)indol-3-one
CID 135911864
2-(3-hydroxy-1H-indol-2-yl)indol-3-one
CID 10215
2-[3-hydroxy-1-(pyridin-1-ium-2-carbonyl)indol-2-yl]indol-3-one
CID 152989746
2-[2-(3,5-dichlorophenyl)-3-hydroxy-5-oxo-1H-pyrazol-4-yl]indol-3-one
CID 1334022
2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)indol-3-one
CID 3843472
2-(4-bromophenyl)indol-3-one
CID 2312809
3-(5-fluoro-1-hexadecyl-2-hydroxyindol-3-yl)-6-(1-hexadecyl-2-hydroxyindol-3-yl)pyrazine-2,5-dione
CID 136952103
2-(3-hydroxy-1,4-diiodoindol-2-yl)indol-3-one
CID 137222197
7-chloro-3-[(3E)-3-methoxyiminoindol-2-yl]-1-methylindol-2-ol
CID 135423804

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(3-oxoindol-2-yl)indol-1-yl]methyl methanesulfonate?
The IUPAC name of [2-hydroxy-3-(3-oxoindol-2-yl)indol-1-yl]methyl methanesulfonate (CID 170080970) is [2-hydroxy-3-(3-oxoindol-2-yl)indol-1-yl]methyl methanesulfonate.
What is the SMILES notation for [2-hydroxy-3-(3-oxoindol-2-yl)indol-1-yl]methyl methanesulfonate?
The canonical SMILES for [2-hydroxy-3-(3-oxoindol-2-yl)indol-1-yl]methyl methanesulfonate is CS(=O)(=O)OCn1c(O)c(C2=Nc3ccccc3C2=O)c2ccccc21.
What is the InChIKey of [2-hydroxy-3-(3-oxoindol-2-yl)indol-1-yl]methyl methanesulfonate?
The InChIKey is PZRMQWOCCBPZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5S/c1-26(23,24)25-10-20-14-9-5-3-7-12(14)15(18(20)22)16-17(21)11-6-2-4-8-13(11)19-16/h2-9,22H,10H2,1H3.
What are the key properties of [2-hydroxy-3-(3-oxoindol-2-yl)indol-1-yl]methyl methanesulfonate?
[2-hydroxy-3-(3-oxoindol-2-yl)indol-1-yl]methyl methanesulfonate has a molecular weight of 370.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(3-oxoindol-2-yl)indol-1-yl]methyl methanesulfonate is sourced from PubChem (CID 170080970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).