4-(1,3-dihydroxypropan-2-yl)-1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylic acid

C20H18N2O4 — CID 19367668

IUPAC4-(1,3-dihydroxypropan-2-yl)-1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylic acid
SMILESCC1=C(C(=O)O)N=c2c1c(C)c1c(c2C(CO)CO)-c2ccccc2N=1
InChIInChI=1S/C20H18N2O4/c1-9-14-10(2)18(20(25)26)22-19(14)15(11(7-23)8-24)16-12-5-3-4-6-13(12)21-17(9)16/h3-6,11,23-24H,7-8H2,1-2H3,(H,25,26)
InChIKeyLDYFXFNTQKWFAA-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.44
Rot. Bonds4

About 4-(1,3-dihydroxypropan-2-yl)-1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylic acid

4-(1,3-dihydroxypropan-2-yl)-1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylic acid (PubChem CID 19367668) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-(1,3-dihydroxypropan-2-yl)-1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-dihydroxypropan-2-yl)-1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylic acid
PubChem CID19367668
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name4-(1,3-dihydroxypropan-2-yl)-1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylic acid
SMILESCC1=C(C(=O)O)N=c2c1c(C)c1c(c2C(CO)CO)-c2ccccc2N=1
InChIInChI=1S/C20H18N2O4/c1-9-14-10(2)18(20(25)26)22-19(14)15(11(7-23)8-24)16-12-5-3-4-6-13(12)21-17(9)16/h3-6,11,23-24H,7-8H2,1-2H3,(H,25,26)
InChIKeyLDYFXFNTQKWFAA-UHFFFAOYSA-N
XLogP1.44
TPSA102.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroxypropan-2-yl)-1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylic acid?
The IUPAC name of 4-(1,3-dihydroxypropan-2-yl)-1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylic acid (CID 19367668) is 4-(1,3-dihydroxypropan-2-yl)-1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylic acid.
What is the SMILES notation for 4-(1,3-dihydroxypropan-2-yl)-1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylic acid?
The canonical SMILES for 4-(1,3-dihydroxypropan-2-yl)-1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylic acid is CC1=C(C(=O)O)N=c2c1c(C)c1c(c2C(CO)CO)-c2ccccc2N=1.
What is the InChIKey of 4-(1,3-dihydroxypropan-2-yl)-1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylic acid?
The InChIKey is LDYFXFNTQKWFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-9-14-10(2)18(20(25)26)22-19(14)15(11(7-23)8-24)16-12-5-3-4-6-13(12)21-17(9)16/h3-6,11,23-24H,7-8H2,1-2H3,(H,25,26).
What are the key properties of 4-(1,3-dihydroxypropan-2-yl)-1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylic acid?
4-(1,3-dihydroxypropan-2-yl)-1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroxypropan-2-yl)-1,10-dimethylpyrrolo[3,2-b]carbazole-2-carboxylic acid is sourced from PubChem (CID 19367668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).