3,3-bis(hydroxymethyl)-1-methylindol-2-one

C11H13NO3 — CID 15531988

IUPAC3,3-bis(hydroxymethyl)-1-methylindol-2-one
SMILESCN1C(=O)C(CO)(CO)c2ccccc21
InChIInChI=1S/C11H13NO3/c1-12-9-5-3-2-4-8(9)11(6-13,7-14)10(12)15/h2-5,13-14H,6-7H2,1H3
InChIKeyVXDNHWWDVVOMOV-UHFFFAOYSA-N
MW207.23 g/mol
LogP-0.11
Rot. Bonds2

About 3,3-bis(hydroxymethyl)-1-methylindol-2-one

3,3-bis(hydroxymethyl)-1-methylindol-2-one (PubChem CID 15531988) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3,3-bis(hydroxymethyl)-1-methylindol-2-one.

Molecular Properties

Compound Name3,3-bis(hydroxymethyl)-1-methylindol-2-one
PubChem CID15531988
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3,3-bis(hydroxymethyl)-1-methylindol-2-one
SMILESCN1C(=O)C(CO)(CO)c2ccccc21
InChIInChI=1S/C11H13NO3/c1-12-9-5-3-2-4-8(9)11(6-13,7-14)10(12)15/h2-5,13-14H,6-7H2,1H3
InChIKeyVXDNHWWDVVOMOV-UHFFFAOYSA-N
XLogP-0.11
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxo-3-indolinecarboxylate
CID 23723129
3-hydroxy-1-methyl-2,3-dihydro-1H-indol-2-one
CID 11084207
2-Indolinone, 1,3,3-trimethyl-
CID 30001
Spindomycin B
CID 118714681
1,3-Dimethyl-3-hydroxyoxindole
CID 368242
2-Indolinone, 3-allyl-3-(2-hydroxypropyl)-1-phenyl-
CID 30334
1-acetyl-2,3-dihydro-1H-indole-3-carboxylic acid
CID 14594071
1-((tert-butoxy)carbonyl)-2,3-dihydro-1H-indole-3-carboxylic acid
CID 19697750
methyl 3-methyl-2-oxo-2,3-dihydro-1H-indole-3-carboxylate
CID 19848647
Ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate
CID 4608942
[1-Methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate
CID 102499449
3-Amino-3-hydroxymethyloxindole
CID 141401929

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(hydroxymethyl)-1-methylindol-2-one?
The IUPAC name of 3,3-bis(hydroxymethyl)-1-methylindol-2-one (CID 15531988) is 3,3-bis(hydroxymethyl)-1-methylindol-2-one.
What is the SMILES notation for 3,3-bis(hydroxymethyl)-1-methylindol-2-one?
The canonical SMILES for 3,3-bis(hydroxymethyl)-1-methylindol-2-one is CN1C(=O)C(CO)(CO)c2ccccc21.
What is the InChIKey of 3,3-bis(hydroxymethyl)-1-methylindol-2-one?
The InChIKey is VXDNHWWDVVOMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-12-9-5-3-2-4-8(9)11(6-13,7-14)10(12)15/h2-5,13-14H,6-7H2,1H3.
What are the key properties of 3,3-bis(hydroxymethyl)-1-methylindol-2-one?
3,3-bis(hydroxymethyl)-1-methylindol-2-one has a molecular weight of 207.23 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(hydroxymethyl)-1-methylindol-2-one is sourced from PubChem (CID 15531988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).