6-tert-butyl-9-(3-hydroxypropyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid

C20H27NO3 — CID 83946800

IUPAC6-tert-butyl-9-(3-hydroxypropyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
SMILESCC(C)(C)C1CCc2c(c3cccc(C(=O)O)c3n2CCCO)C1
InChIInChI=1S/C20H27NO3/c1-20(2,3)13-8-9-17-16(12-13)14-6-4-7-15(19(23)24)18(14)21(17)10-5-11-22/h4,6-7,13,22H,5,8-12H2,1-3H3,(H,23,24)
InChIKeyNUBLSTYXKKMYHF-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.87
Rot. Bonds4

About 6-tert-butyl-9-(3-hydroxypropyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid

6-tert-butyl-9-(3-hydroxypropyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid (PubChem CID 83946800) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 6-tert-butyl-9-(3-hydroxypropyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-9-(3-hydroxypropyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
PubChem CID83946800
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name6-tert-butyl-9-(3-hydroxypropyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
SMILESCC(C)(C)C1CCc2c(c3cccc(C(=O)O)c3n2CCCO)C1
InChIInChI=1S/C20H27NO3/c1-20(2,3)13-8-9-17-16(12-13)14-6-4-7-15(19(23)24)18(14)21(17)10-5-11-22/h4,6-7,13,22H,5,8-12H2,1-3H3,(H,23,24)
InChIKeyNUBLSTYXKKMYHF-UHFFFAOYSA-N
XLogP3.87
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-tert-butyl-9-(3-hydroxypropyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid?
The IUPAC name of 6-tert-butyl-9-(3-hydroxypropyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid (CID 83946800) is 6-tert-butyl-9-(3-hydroxypropyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-9-(3-hydroxypropyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid?
The canonical SMILES for 6-tert-butyl-9-(3-hydroxypropyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid is CC(C)(C)C1CCc2c(c3cccc(C(=O)O)c3n2CCCO)C1.
What is the InChIKey of 6-tert-butyl-9-(3-hydroxypropyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid?
The InChIKey is NUBLSTYXKKMYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-20(2,3)13-8-9-17-16(12-13)14-6-4-7-15(19(23)24)18(14)21(17)10-5-11-22/h4,6-7,13,22H,5,8-12H2,1-3H3,(H,23,24).
What are the key properties of 6-tert-butyl-9-(3-hydroxypropyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid?
6-tert-butyl-9-(3-hydroxypropyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-9-(3-hydroxypropyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid is sourced from PubChem (CID 83946800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).