[4-(hydroxymethyl)-1-methyl-2,5-diphenylpyrrol-3-yl]methanol;methylcarbamic acid

C23H29N3O6 — CID 21125874

IUPAC[4-(hydroxymethyl)-1-methyl-2,5-diphenylpyrrol-3-yl]methanol;methylcarbamic acid
SMILESCNC(=O)O.CNC(=O)O.Cn1c(-c2ccccc2)c(CO)c(CO)c1-c1ccccc1
InChIInChI=1S/C19H19NO2.2C2H5NO2/c1-20-18(14-8-4-2-5-9-14)16(12-21)17(13-22)19(20)15-10-6-3-7-11-15;2*1-3-2(4)5/h2-11,21-22H,12-13H2,1H3;2*3H,1H3,(H,4,5)
InChIKeySPDYSXPTGWUSNG-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.11
Rot. Bonds4

About [4-(hydroxymethyl)-1-methyl-2,5-diphenylpyrrol-3-yl]methanol;methylcarbamic acid

[4-(hydroxymethyl)-1-methyl-2,5-diphenylpyrrol-3-yl]methanol;methylcarbamic acid (PubChem CID 21125874) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is [4-(hydroxymethyl)-1-methyl-2,5-diphenylpyrrol-3-yl]methanol;methylcarbamic acid.

Molecular Properties

Compound Name[4-(hydroxymethyl)-1-methyl-2,5-diphenylpyrrol-3-yl]methanol;methylcarbamic acid
PubChem CID21125874
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name[4-(hydroxymethyl)-1-methyl-2,5-diphenylpyrrol-3-yl]methanol;methylcarbamic acid
SMILESCNC(=O)O.CNC(=O)O.Cn1c(-c2ccccc2)c(CO)c(CO)c1-c1ccccc1
InChIInChI=1S/C19H19NO2.2C2H5NO2/c1-20-18(14-8-4-2-5-9-14)16(12-21)17(13-22)19(20)15-10-6-3-7-11-15;2*1-3-2(4)5/h2-11,21-22H,12-13H2,1H3;2*3H,1H3,(H,4,5)
InChIKeySPDYSXPTGWUSNG-UHFFFAOYSA-N
XLogP3.11
TPSA144.05 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 53.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,6-dimethyl-1-oxo-3-phenylisoquinolin-4-yl)-N-methylpropanamide
CID 22914857
3-(hydroxymethyl)-1-methyl-5-(4-methylpiperazin-1-yl)-2-phenylindole-4,7-dione
CID 11760293
2-methyl-1,3-diphenylisoindole
CID 3710956
3-(2-methyl-1-oxo-3-phenylisoquinolin-4-yl)propanoic acid
CID 15839869
methyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate
CID 132543458
1-methyl-2-phenylindole-3-carboxylic acid
CID 8899719
1-methyl-3-pentyl-2-phenylindole
CID 102287854
2,5,6-trimethyl-1,3-diphenyl-4,7-dihydroisoindole
CID 10710333
methyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate
CID 91672505
ethyl 1-methyl-2,4-diphenylpyrrole-3-carboxylate
CID 10852115
2-(4,5-diphenyltriazol-1-yl)-N-methylacetamide
CID 59363214
(E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid
CID 170873291

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-1-methyl-2,5-diphenylpyrrol-3-yl]methanol;methylcarbamic acid?
The IUPAC name of [4-(hydroxymethyl)-1-methyl-2,5-diphenylpyrrol-3-yl]methanol;methylcarbamic acid (CID 21125874) is [4-(hydroxymethyl)-1-methyl-2,5-diphenylpyrrol-3-yl]methanol;methylcarbamic acid.
What is the SMILES notation for [4-(hydroxymethyl)-1-methyl-2,5-diphenylpyrrol-3-yl]methanol;methylcarbamic acid?
The canonical SMILES for [4-(hydroxymethyl)-1-methyl-2,5-diphenylpyrrol-3-yl]methanol;methylcarbamic acid is CNC(=O)O.CNC(=O)O.Cn1c(-c2ccccc2)c(CO)c(CO)c1-c1ccccc1.
What is the InChIKey of [4-(hydroxymethyl)-1-methyl-2,5-diphenylpyrrol-3-yl]methanol;methylcarbamic acid?
The InChIKey is SPDYSXPTGWUSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2.2C2H5NO2/c1-20-18(14-8-4-2-5-9-14)16(12-21)17(13-22)19(20)15-10-6-3-7-11-15;2*1-3-2(4)5/h2-11,21-22H,12-13H2,1H3;2*3H,1H3,(H,4,5).
What are the key properties of [4-(hydroxymethyl)-1-methyl-2,5-diphenylpyrrol-3-yl]methanol;methylcarbamic acid?
[4-(hydroxymethyl)-1-methyl-2,5-diphenylpyrrol-3-yl]methanol;methylcarbamic acid has a molecular weight of 443.50 g/mol, XLogP of 3.11, 4 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-1-methyl-2,5-diphenylpyrrol-3-yl]methanol;methylcarbamic acid is sourced from PubChem (CID 21125874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).