6,6-dimethyl-5-octyl-5,7,8,9-tetrahydrocarbazole-2-carboxylic acid

C23H33NO2 — CID 19384522

IUPAC6,6-dimethyl-5-octyl-5,7,8,9-tetrahydrocarbazole-2-carboxylic acid
SMILESCCCCCCCCC1c2c([nH]c3cc(C(=O)O)ccc23)CCC1(C)C
InChIInChI=1S/C23H33NO2/c1-4-5-6-7-8-9-10-18-21-17-12-11-16(22(25)26)15-20(17)24-19(21)13-14-23(18,2)3/h11-12,15,18,24H,4-10,13-14H2,1-3H3,(H,25,26)
InChIKeyCEGVNPLBWYETQJ-UHFFFAOYSA-N
MW355.52 g/mol
LogP6.67
Rot. Bonds8

About 6,6-dimethyl-5-octyl-5,7,8,9-tetrahydrocarbazole-2-carboxylic acid

6,6-dimethyl-5-octyl-5,7,8,9-tetrahydrocarbazole-2-carboxylic acid (PubChem CID 19384522) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 6,6-dimethyl-5-octyl-5,7,8,9-tetrahydrocarbazole-2-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-5-octyl-5,7,8,9-tetrahydrocarbazole-2-carboxylic acid
PubChem CID19384522
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name6,6-dimethyl-5-octyl-5,7,8,9-tetrahydrocarbazole-2-carboxylic acid
SMILESCCCCCCCCC1c2c([nH]c3cc(C(=O)O)ccc23)CCC1(C)C
InChIInChI=1S/C23H33NO2/c1-4-5-6-7-8-9-10-18-21-17-12-11-16(22(25)26)15-20(17)24-19(21)13-14-23(18,2)3/h11-12,15,18,24H,4-10,13-14H2,1-3H3,(H,25,26)
InChIKeyCEGVNPLBWYETQJ-UHFFFAOYSA-N
XLogP6.67
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-pentadecyl-2,3-dihydro-1H-indole-5-carboxylic acid
CID 70487224
(2S)-2-decyl-2,3-dihydro-1H-indole-6-carboxylic acid
CID 70486702
6,7-dimethyl-6,7,8,9-tetrahydro-5H-carbazole-2-carboxylic acid
CID 10332026
1-undecyl-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 173177063
3-hexadecyl-1H-indole-6-carboxylic acid
CID 12797258
3-octyl-1H-indole-6-carboxylic acid
CID 12797257
6-decyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 139896307
(3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride
CID 70486811
3-methyl-2-propan-2-yl-9H-pyrido[3,4-b]indol-2-ium-7-carboxylic acid
CID 123187302
3-(2-methylpropanoyl)-2-propyl-1H-indole-6-carboxylic acid
CID 22627341
(2S)-1-methyl-2-undecyl-2,3-dihydroindole-6-carboxylic acid
CID 70511754
6,7-diphenyl-6,7,8,9-tetrahydro-5H-carbazole-2-carboxylic acid
CID 10316895

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5-octyl-5,7,8,9-tetrahydrocarbazole-2-carboxylic acid?
The IUPAC name of 6,6-dimethyl-5-octyl-5,7,8,9-tetrahydrocarbazole-2-carboxylic acid (CID 19384522) is 6,6-dimethyl-5-octyl-5,7,8,9-tetrahydrocarbazole-2-carboxylic acid.
What is the SMILES notation for 6,6-dimethyl-5-octyl-5,7,8,9-tetrahydrocarbazole-2-carboxylic acid?
The canonical SMILES for 6,6-dimethyl-5-octyl-5,7,8,9-tetrahydrocarbazole-2-carboxylic acid is CCCCCCCCC1c2c([nH]c3cc(C(=O)O)ccc23)CCC1(C)C.
What is the InChIKey of 6,6-dimethyl-5-octyl-5,7,8,9-tetrahydrocarbazole-2-carboxylic acid?
The InChIKey is CEGVNPLBWYETQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-4-5-6-7-8-9-10-18-21-17-12-11-16(22(25)26)15-20(17)24-19(21)13-14-23(18,2)3/h11-12,15,18,24H,4-10,13-14H2,1-3H3,(H,25,26).
What are the key properties of 6,6-dimethyl-5-octyl-5,7,8,9-tetrahydrocarbazole-2-carboxylic acid?
6,6-dimethyl-5-octyl-5,7,8,9-tetrahydrocarbazole-2-carboxylic acid has a molecular weight of 355.52 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5-octyl-5,7,8,9-tetrahydrocarbazole-2-carboxylic acid is sourced from PubChem (CID 19384522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).