8,8-dimethyl-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-6,7-dihydro-5H-carbazole-1-carboxylic acid

C23H27NO2 — CID 146574066

IUPAC8,8-dimethyl-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-6,7-dihydro-5H-carbazole-1-carboxylic acid
SMILESC=C/C=C(\C=C/C)Cn1c2c(c3cccc(C(=O)O)c31)CCCC2(C)C
InChIInChI=1S/C23H27NO2/c1-5-9-16(10-6-2)15-24-20-17(11-7-12-19(20)22(25)26)18-13-8-14-23(3,4)21(18)24/h5-7,9-12H,1,8,13-15H2,2-4H3,(H,25,26)/b10-6-,16-9+
InChIKeyXKIUNGPKTQCFGH-GQAHHDQSSA-N
MW349.47 g/mol
LogP5.64
Rot. Bonds5

About 8,8-dimethyl-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-6,7-dihydro-5H-carbazole-1-carboxylic acid

8,8-dimethyl-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-6,7-dihydro-5H-carbazole-1-carboxylic acid (PubChem CID 146574066) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 8,8-dimethyl-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-6,7-dihydro-5H-carbazole-1-carboxylic acid.

Molecular Properties

Compound Name8,8-dimethyl-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-6,7-dihydro-5H-carbazole-1-carboxylic acid
PubChem CID146574066
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name8,8-dimethyl-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-6,7-dihydro-5H-carbazole-1-carboxylic acid
SMILESC=C/C=C(\C=C/C)Cn1c2c(c3cccc(C(=O)O)c31)CCCC2(C)C
InChIInChI=1S/C23H27NO2/c1-5-9-16(10-6-2)15-24-20-17(11-7-12-19(20)22(25)26)18-13-8-14-23(3,4)21(18)24/h5-7,9-12H,1,8,13-15H2,2-4H3,(H,25,26)/b10-6-,16-9+
InChIKeyXKIUNGPKTQCFGH-GQAHHDQSSA-N
XLogP5.64
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(carboxymethyl)-2,3-dihydro-1H-cyclopenta[b]indole-5-carboxylic acid
CID 83948271
5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid
CID 44564616
6-oxo-9-propyl-7,8-dihydro-5H-carbazole-1-carboxylic acid
CID 84612165
9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CID 10405518
9-[(3-methylphenyl)methyl]-6-oxo-7,8-dihydro-5H-carbazole-1-carboxylic acid
CID 84612345
2-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 115923844
9-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CID 10450923
9-[(3-carboxyphenyl)methyl]-8-ethyl-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CID 162426312
3-[(1R)-1,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl]propanoic acid
CID 129405053
(2E)-N-phenyl-2-[(Z)-prop-1-enyl]-N-propylpenta-2,4-diene-1-sulfonamide
CID 143745619
1,1-dimethyl-2,3-dihydroindene-4-carboxylic acid
CID 600258
1-[(E)-but-2-enyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60840478

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-6,7-dihydro-5H-carbazole-1-carboxylic acid?
The IUPAC name of 8,8-dimethyl-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-6,7-dihydro-5H-carbazole-1-carboxylic acid (CID 146574066) is 8,8-dimethyl-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-6,7-dihydro-5H-carbazole-1-carboxylic acid.
What is the SMILES notation for 8,8-dimethyl-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-6,7-dihydro-5H-carbazole-1-carboxylic acid?
The canonical SMILES for 8,8-dimethyl-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-6,7-dihydro-5H-carbazole-1-carboxylic acid is C=C/C=C(\C=C/C)Cn1c2c(c3cccc(C(=O)O)c31)CCCC2(C)C.
What is the InChIKey of 8,8-dimethyl-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-6,7-dihydro-5H-carbazole-1-carboxylic acid?
The InChIKey is XKIUNGPKTQCFGH-GQAHHDQSSA-N. The full InChI is InChI=1S/C23H27NO2/c1-5-9-16(10-6-2)15-24-20-17(11-7-12-19(20)22(25)26)18-13-8-14-23(3,4)21(18)24/h5-7,9-12H,1,8,13-15H2,2-4H3,(H,25,26)/b10-6-,16-9+.
What are the key properties of 8,8-dimethyl-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-6,7-dihydro-5H-carbazole-1-carboxylic acid?
8,8-dimethyl-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-6,7-dihydro-5H-carbazole-1-carboxylic acid has a molecular weight of 349.47 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-6,7-dihydro-5H-carbazole-1-carboxylic acid is sourced from PubChem (CID 146574066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).