7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate

C16H18N2O3 — CID 23333323

IUPAC7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate
SMILESCN1CC(C(=O)O)C=C2c3cccc4[nH]cc(c34)CC21.O
InChIInChI=1S/C16H16N2O2.H2O/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18;/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20);1H2
InChIKeyVAPRZIDWFJHKLR-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.30
Rot. Bonds1

About 7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate

7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate (PubChem CID 23333323) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate.

Molecular Properties

Compound Name7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate
PubChem CID23333323
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate
SMILESCN1CC(C(=O)O)C=C2c3cccc4[nH]cc(c34)CC21.O
InChIInChI=1S/C16H16N2O2.H2O/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18;/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20);1H2
InChIKeyVAPRZIDWFJHKLR-UHFFFAOYSA-N
XLogP1.30
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate?
The IUPAC name of 7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate (CID 23333323) is 7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate.
What is the SMILES notation for 7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate?
The canonical SMILES for 7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate is CN1CC(C(=O)O)C=C2c3cccc4[nH]cc(c34)CC21.O.
What is the InChIKey of 7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate?
The InChIKey is VAPRZIDWFJHKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2.H2O/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18;/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20);1H2.
What are the key properties of 7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate?
7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate has a molecular weight of 286.33 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate is sourced from PubChem (CID 23333323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).