2-(7,8-difluoro-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid

C17H21F2NO2 — CID 15957478

IUPAC2-(7,8-difluoro-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid
SMILESCCCC1(CC(=O)O)CCCC2c3ccc(F)c(F)c3NC21
InChIInChI=1S/C17H21F2NO2/c1-2-7-17(9-13(21)22)8-3-4-11-10-5-6-12(18)14(19)15(10)20-16(11)17/h5-6,11,16,20H,2-4,7-9H2,1H3,(H,21,22)
InChIKeyISMSTMHQEJOWPX-UHFFFAOYSA-N
MW309.36 g/mol
LogP4.29
Rot. Bonds4

About 2-(7,8-difluoro-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid

2-(7,8-difluoro-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid (PubChem CID 15957478) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-(7,8-difluoro-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(7,8-difluoro-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid
PubChem CID15957478
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC Name2-(7,8-difluoro-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid
SMILESCCCC1(CC(=O)O)CCCC2c3ccc(F)c(F)c3NC21
InChIInChI=1S/C17H21F2NO2/c1-2-7-17(9-13(21)22)8-3-4-11-10-5-6-12(18)14(19)15(10)20-16(11)17/h5-6,11,16,20H,2-4,7-9H2,1H3,(H,21,22)
InChIKeyISMSTMHQEJOWPX-UHFFFAOYSA-N
XLogP4.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(7,8-difluoro-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid?
The IUPAC name of 2-(7,8-difluoro-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid (CID 15957478) is 2-(7,8-difluoro-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid.
What is the SMILES notation for 2-(7,8-difluoro-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid?
The canonical SMILES for 2-(7,8-difluoro-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid is CCCC1(CC(=O)O)CCCC2c3ccc(F)c(F)c3NC21.
What is the InChIKey of 2-(7,8-difluoro-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid?
The InChIKey is ISMSTMHQEJOWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO2/c1-2-7-17(9-13(21)22)8-3-4-11-10-5-6-12(18)14(19)15(10)20-16(11)17/h5-6,11,16,20H,2-4,7-9H2,1H3,(H,21,22).
What are the key properties of 2-(7,8-difluoro-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid?
2-(7,8-difluoro-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid has a molecular weight of 309.36 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-difluoro-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid is sourced from PubChem (CID 15957478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).