(3R,4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid

C14H15NO2 — CID 838888

IUPAC(3R,4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid
SMILESC[C@H]1c2c([nH]c3ccccc23)CC[C@H]1C(=O)O
InChIInChI=1S/C14H15NO2/c1-8-9(14(16)17)6-7-12-13(8)10-4-2-3-5-11(10)15-12/h2-5,8-9,15H,6-7H2,1H3,(H,16,17)/t8-,9-/m1/s1
InChIKeyCLRAKOGNZHAAMR-RKDXNWHRSA-N
MW229.28 g/mol
LogP2.92
Rot. Bonds1

About (3R,4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid

(3R,4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid (PubChem CID 838888) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (3R,4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid
PubChem CID838888
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(3R,4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid
SMILESC[C@H]1c2c([nH]c3ccccc23)CC[C@H]1C(=O)O
InChIInChI=1S/C14H15NO2/c1-8-9(14(16)17)6-7-12-13(8)10-4-2-3-5-11(10)15-12/h2-5,8-9,15H,6-7H2,1H3,(H,16,17)/t8-,9-/m1/s1
InChIKeyCLRAKOGNZHAAMR-RKDXNWHRSA-N
XLogP2.92
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid (CID 838888) is (3R,4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid is C[C@H]1c2c([nH]c3ccccc23)CC[C@H]1C(=O)O.
What is the InChIKey of (3R,4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid?
The InChIKey is CLRAKOGNZHAAMR-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H15NO2/c1-8-9(14(16)17)6-7-12-13(8)10-4-2-3-5-11(10)15-12/h2-5,8-9,15H,6-7H2,1H3,(H,16,17)/t8-,9-/m1/s1.
What are the key properties of (3R,4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid?
(3R,4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 2.92, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid is sourced from PubChem (CID 838888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).