4-fluoro-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole-5-carboxylic acid

C28H44FNO2 — CID 150008970

IUPAC4-fluoro-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole-5-carboxylic acid
SMILESCC(C)C(CCCCCCCCCn1ccc2c(F)c(C(=O)O)ccc21)(C(C)C)C(C)C
InChIInChI=1S/C28H44FNO2/c1-20(2)28(21(3)4,22(5)6)17-12-10-8-7-9-11-13-18-30-19-16-23-25(30)15-14-24(26(23)29)27(31)32/h14-16,19-22H,7-13,17-18H2,1-6H3,(H,31,32)
InChIKeyDCWWTFZIVFVDRF-UHFFFAOYSA-N
MW445.66 g/mol
LogP8.55
Rot. Bonds14

About 4-fluoro-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole-5-carboxylic acid

4-fluoro-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole-5-carboxylic acid (PubChem CID 150008970) has the molecular formula C28H44FNO2 and a molecular weight of 445.66 g/mol. Its IUPAC name is 4-fluoro-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole-5-carboxylic acid
PubChem CID150008970
Molecular FormulaC28H44FNO2
Molecular Weight445.66 g/mol
Exact Mass445.34
IUPAC Name4-fluoro-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole-5-carboxylic acid
SMILESCC(C)C(CCCCCCCCCn1ccc2c(F)c(C(=O)O)ccc21)(C(C)C)C(C)C
InChIInChI=1S/C28H44FNO2/c1-20(2)28(21(3)4,22(5)6)17-12-10-8-7-9-11-13-18-30-19-16-23-25(30)15-14-24(26(23)29)27(31)32/h14-16,19-22H,7-13,17-18H2,1-6H3,(H,31,32)
InChIKeyDCWWTFZIVFVDRF-UHFFFAOYSA-N
XLogP8.55
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.66
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole
CID 152563642
6-bromo-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole
CID 151276834
6,18-di(tridecyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 144783644
6,18-di(undecyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 144783653
6,18-diheptyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 144783572
5-(4-fluoroindol-1-yl)pentanoic acid
CID 82792502
1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid
CID 121494134
5-(4-fluoroindol-1-yl)pentan-1-ol
CID 82791901
5-(5-fluoroindol-1-yl)-2,2-dimethylpentanoic acid
CID 65255255
1-(2-methylbutyl)indole-4-carboxylic acid
CID 62105505
1-(3-carboxypropyl)-2-propan-2-ylpyrrole-3-carboxylic acid
CID 84756081
1-ethyl-6-fluoroindole-4-carboxylic acid
CID 175074591

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole-5-carboxylic acid?
The IUPAC name of 4-fluoro-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole-5-carboxylic acid (CID 150008970) is 4-fluoro-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole-5-carboxylic acid.
What is the SMILES notation for 4-fluoro-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole-5-carboxylic acid?
The canonical SMILES for 4-fluoro-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole-5-carboxylic acid is CC(C)C(CCCCCCCCCn1ccc2c(F)c(C(=O)O)ccc21)(C(C)C)C(C)C.
What is the InChIKey of 4-fluoro-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole-5-carboxylic acid?
The InChIKey is DCWWTFZIVFVDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44FNO2/c1-20(2)28(21(3)4,22(5)6)17-12-10-8-7-9-11-13-18-30-19-16-23-25(30)15-14-24(26(23)29)27(31)32/h14-16,19-22H,7-13,17-18H2,1-6H3,(H,31,32).
What are the key properties of 4-fluoro-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole-5-carboxylic acid?
4-fluoro-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole-5-carboxylic acid has a molecular weight of 445.66 g/mol, XLogP of 8.55, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[11-methyl-10,10-di(propan-2-yl)dodecyl]indole-5-carboxylic acid is sourced from PubChem (CID 150008970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).