2-(5-cyano-8-fluoro-1-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl)acetic acid

C18H17FN2O2 — CID 11515145

IUPAC2-(5-cyano-8-fluoro-1-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl)acetic acid
SMILESC=CCC1(CC(=O)O)CCCc2c1[nH]c1c(F)ccc(C#N)c21
InChIInChI=1S/C18H17FN2O2/c1-2-7-18(9-14(22)23)8-3-4-12-15-11(10-20)5-6-13(19)16(15)21-17(12)18/h2,5-6,21H,1,3-4,7-9H2,(H,22,23)
InChIKeyMVAKLMOVZGRJBK-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.80
Rot. Bonds4

About 2-(5-cyano-8-fluoro-1-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl)acetic acid

2-(5-cyano-8-fluoro-1-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl)acetic acid (PubChem CID 11515145) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-(5-cyano-8-fluoro-1-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-cyano-8-fluoro-1-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl)acetic acid
PubChem CID11515145
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name2-(5-cyano-8-fluoro-1-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl)acetic acid
SMILESC=CCC1(CC(=O)O)CCCc2c1[nH]c1c(F)ccc(C#N)c21
InChIInChI=1S/C18H17FN2O2/c1-2-7-18(9-14(22)23)8-3-4-12-15-11(10-20)5-6-13(19)16(15)21-17(12)18/h2,5-6,21H,1,3-4,7-9H2,(H,22,23)
InChIKeyMVAKLMOVZGRJBK-UHFFFAOYSA-N
XLogP3.80
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-fluoro-2-methylphenyl)-1H-indol-5-yl]propanoic acid
CID 164616580
3-[2-(2,6-dimethylphenyl)-1H-indol-5-yl]propanoic acid
CID 164619456
2-[(1S,4R)-1,8-diethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid
CID 10449011
1H-Carbazole-1-acetic acid, 1,8-diethyl-2,3,4,9-tetrahydro-
CID 12292039
3-[2-(2-methylphenyl)-1H-indol-5-yl]propanoic acid
CID 142738545
2-[(4R)-1-ethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid
CID 44310476
2-[(4R)-1-ethyl-8-methyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid
CID 44310814
2-[(4R)-1,8-diethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid
CID 44310986
2-[(4R)-4-benzyl-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid
CID 44311029
3-butyl-8-cyano-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid
CID 11493106
2-(5-cyano-8-fluoro-1-propyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 11493372
8-cyano-5-methyl-3-propyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid
CID 11543734

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-8-fluoro-1-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl)acetic acid?
The IUPAC name of 2-(5-cyano-8-fluoro-1-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl)acetic acid (CID 11515145) is 2-(5-cyano-8-fluoro-1-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl)acetic acid.
What is the SMILES notation for 2-(5-cyano-8-fluoro-1-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl)acetic acid?
The canonical SMILES for 2-(5-cyano-8-fluoro-1-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl)acetic acid is C=CCC1(CC(=O)O)CCCc2c1[nH]c1c(F)ccc(C#N)c21.
What is the InChIKey of 2-(5-cyano-8-fluoro-1-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl)acetic acid?
The InChIKey is MVAKLMOVZGRJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-2-7-18(9-14(22)23)8-3-4-12-15-11(10-20)5-6-13(19)16(15)21-17(12)18/h2,5-6,21H,1,3-4,7-9H2,(H,22,23).
What are the key properties of 2-(5-cyano-8-fluoro-1-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl)acetic acid?
2-(5-cyano-8-fluoro-1-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl)acetic acid has a molecular weight of 312.34 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-8-fluoro-1-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl)acetic acid is sourced from PubChem (CID 11515145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).