methyl 3,3-bis(hydroxymethyl)-1-(5-hydroxypyrimidin-2-yl)-2H-indole-6-carboxylate

C16H17N3O5 — CID 129295613

IUPACmethyl 3,3-bis(hydroxymethyl)-1-(5-hydroxypyrimidin-2-yl)-2H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(c1ncc(O)cn1)CC2(CO)CO
InChIInChI=1S/C16H17N3O5/c1-24-14(23)10-2-3-12-13(4-10)19(7-16(12,8-20)9-21)15-17-5-11(22)6-18-15/h2-6,20-22H,7-9H2,1H3
InChIKeyYBKDCNMWYLCPAN-UHFFFAOYSA-N
MW331.33 g/mol
LogP0.34
Rot. Bonds4

About methyl 3,3-bis(hydroxymethyl)-1-(5-hydroxypyrimidin-2-yl)-2H-indole-6-carboxylate

methyl 3,3-bis(hydroxymethyl)-1-(5-hydroxypyrimidin-2-yl)-2H-indole-6-carboxylate (PubChem CID 129295613) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is methyl 3,3-bis(hydroxymethyl)-1-(5-hydroxypyrimidin-2-yl)-2H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-bis(hydroxymethyl)-1-(5-hydroxypyrimidin-2-yl)-2H-indole-6-carboxylate
PubChem CID129295613
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Namemethyl 3,3-bis(hydroxymethyl)-1-(5-hydroxypyrimidin-2-yl)-2H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(c1ncc(O)cn1)CC2(CO)CO
InChIInChI=1S/C16H17N3O5/c1-24-14(23)10-2-3-12-13(4-10)19(7-16(12,8-20)9-21)15-17-5-11(22)6-18-15/h2-6,20-22H,7-9H2,1H3
InChIKeyYBKDCNMWYLCPAN-UHFFFAOYSA-N
XLogP0.34
TPSA116.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 3,3-bis(hydroxymethyl)-1-(5-hydroxypyrimidin-2-yl)-2H-indole-6-carboxylate with MolForge

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Related Compounds

6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid
CID 126646074
[1-(5-bromopyrimidin-2-yl)-6-ethylsulfanyl-3-(hydroxymethyl)-2H-indol-3-yl]methanol
CID 129282361
dimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate
CID 101144422
methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate
CID 82795731
methyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate
CID 165142456
methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate
CID 52911264
ethane;methyl 5-hydroxypyrimidine-2-carboxylate
CID 145316773
methyl 3-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate
CID 25138935
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
methyl 1-ethyl-3,4-dihydro-2H-quinoline-7-carboxylate
CID 134691949
methyl (3S)-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-5-carboxylate
CID 125474692
methyl 1-methyl-2-oxo-3,4-dihydroquinazoline-6-carboxylate
CID 156503281

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-bis(hydroxymethyl)-1-(5-hydroxypyrimidin-2-yl)-2H-indole-6-carboxylate?
The IUPAC name of methyl 3,3-bis(hydroxymethyl)-1-(5-hydroxypyrimidin-2-yl)-2H-indole-6-carboxylate (CID 129295613) is methyl 3,3-bis(hydroxymethyl)-1-(5-hydroxypyrimidin-2-yl)-2H-indole-6-carboxylate.
What is the SMILES notation for methyl 3,3-bis(hydroxymethyl)-1-(5-hydroxypyrimidin-2-yl)-2H-indole-6-carboxylate?
The canonical SMILES for methyl 3,3-bis(hydroxymethyl)-1-(5-hydroxypyrimidin-2-yl)-2H-indole-6-carboxylate is COC(=O)c1ccc2c(c1)N(c1ncc(O)cn1)CC2(CO)CO.
What is the InChIKey of methyl 3,3-bis(hydroxymethyl)-1-(5-hydroxypyrimidin-2-yl)-2H-indole-6-carboxylate?
The InChIKey is YBKDCNMWYLCPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-24-14(23)10-2-3-12-13(4-10)19(7-16(12,8-20)9-21)15-17-5-11(22)6-18-15/h2-6,20-22H,7-9H2,1H3.
What are the key properties of methyl 3,3-bis(hydroxymethyl)-1-(5-hydroxypyrimidin-2-yl)-2H-indole-6-carboxylate?
methyl 3,3-bis(hydroxymethyl)-1-(5-hydroxypyrimidin-2-yl)-2H-indole-6-carboxylate has a molecular weight of 331.33 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-bis(hydroxymethyl)-1-(5-hydroxypyrimidin-2-yl)-2H-indole-6-carboxylate is sourced from PubChem (CID 129295613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).