3-[(4-butylpiperazin-1-yl)methyl]-6-fluoro-1,2,3,9-tetrahydrocarbazol-4-one

C21H28FN3O — CID 150024970

IUPAC3-[(4-butylpiperazin-1-yl)methyl]-6-fluoro-1,2,3,9-tetrahydrocarbazol-4-one
SMILESCCCCN1CCN(CC2CCc3[nH]c4ccc(F)cc4c3C2=O)CC1
InChIInChI=1S/C21H28FN3O/c1-2-3-8-24-9-11-25(12-10-24)14-15-4-6-19-20(21(15)26)17-13-16(22)5-7-18(17)23-19/h5,7,13,15,23H,2-4,6,8-12,14H2,1H3
InChIKeyDGAUTLKGOXCZIE-UHFFFAOYSA-N
MW357.47 g/mol
LogP3.47
Rot. Bonds5

About 3-[(4-butylpiperazin-1-yl)methyl]-6-fluoro-1,2,3,9-tetrahydrocarbazol-4-one

3-[(4-butylpiperazin-1-yl)methyl]-6-fluoro-1,2,3,9-tetrahydrocarbazol-4-one (PubChem CID 150024970) has the molecular formula C21H28FN3O and a molecular weight of 357.47 g/mol. Its IUPAC name is 3-[(4-butylpiperazin-1-yl)methyl]-6-fluoro-1,2,3,9-tetrahydrocarbazol-4-one.

Molecular Properties

Compound Name3-[(4-butylpiperazin-1-yl)methyl]-6-fluoro-1,2,3,9-tetrahydrocarbazol-4-one
PubChem CID150024970
Molecular FormulaC21H28FN3O
Molecular Weight357.47 g/mol
Exact Mass357.22
IUPAC Name3-[(4-butylpiperazin-1-yl)methyl]-6-fluoro-1,2,3,9-tetrahydrocarbazol-4-one
SMILESCCCCN1CCN(CC2CCc3[nH]c4ccc(F)cc4c3C2=O)CC1
InChIInChI=1S/C21H28FN3O/c1-2-3-8-24-9-11-25(12-10-24)14-15-4-6-19-20(21(15)26)17-13-16(22)5-7-18(17)23-19/h5,7,13,15,23H,2-4,6,8-12,14H2,1H3
InChIKeyDGAUTLKGOXCZIE-UHFFFAOYSA-N
XLogP3.47
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-butylpiperazin-1-yl)methyl]-6-fluoro-1,2,3,9-tetrahydrocarbazol-4-one?
The IUPAC name of 3-[(4-butylpiperazin-1-yl)methyl]-6-fluoro-1,2,3,9-tetrahydrocarbazol-4-one (CID 150024970) is 3-[(4-butylpiperazin-1-yl)methyl]-6-fluoro-1,2,3,9-tetrahydrocarbazol-4-one.
What is the SMILES notation for 3-[(4-butylpiperazin-1-yl)methyl]-6-fluoro-1,2,3,9-tetrahydrocarbazol-4-one?
The canonical SMILES for 3-[(4-butylpiperazin-1-yl)methyl]-6-fluoro-1,2,3,9-tetrahydrocarbazol-4-one is CCCCN1CCN(CC2CCc3[nH]c4ccc(F)cc4c3C2=O)CC1.
What is the InChIKey of 3-[(4-butylpiperazin-1-yl)methyl]-6-fluoro-1,2,3,9-tetrahydrocarbazol-4-one?
The InChIKey is DGAUTLKGOXCZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O/c1-2-3-8-24-9-11-25(12-10-24)14-15-4-6-19-20(21(15)26)17-13-16(22)5-7-18(17)23-19/h5,7,13,15,23H,2-4,6,8-12,14H2,1H3.
What are the key properties of 3-[(4-butylpiperazin-1-yl)methyl]-6-fluoro-1,2,3,9-tetrahydrocarbazol-4-one?
3-[(4-butylpiperazin-1-yl)methyl]-6-fluoro-1,2,3,9-tetrahydrocarbazol-4-one has a molecular weight of 357.47 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butylpiperazin-1-yl)methyl]-6-fluoro-1,2,3,9-tetrahydrocarbazol-4-one is sourced from PubChem (CID 150024970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).