1'-(4-carbazol-9-ylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine]

C28H30N2O — CID 72722918

IUPAC1'-(4-carbazol-9-ylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc2c(c1)COC21CCN(CCCCn2c3ccccc3c3ccccc32)CC1
InChIInChI=1S/C28H30N2O/c1-4-12-25-22(9-1)21-31-28(25)15-19-29(20-16-28)17-7-8-18-30-26-13-5-2-10-23(26)24-11-3-6-14-27(24)30/h1-6,9-14H,7-8,15-21H2
InChIKeyFMWUKTJODWAOKA-UHFFFAOYSA-N
MW410.56 g/mol
LogP6.10
Rot. Bonds5

About 1'-(4-carbazol-9-ylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine]

1'-(4-carbazol-9-ylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 72722918) has the molecular formula C28H30N2O and a molecular weight of 410.56 g/mol. Its IUPAC name is 1'-(4-carbazol-9-ylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-(4-carbazol-9-ylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID72722918
Molecular FormulaC28H30N2O
Molecular Weight410.56 g/mol
Exact Mass410.24
IUPAC Name1'-(4-carbazol-9-ylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc2c(c1)COC21CCN(CCCCn2c3ccccc3c3ccccc32)CC1
InChIInChI=1S/C28H30N2O/c1-4-12-25-22(9-1)21-31-28(25)15-19-29(20-16-28)17-7-8-18-30-26-13-5-2-10-23(26)24-11-3-6-14-27(24)30/h1-6,9-14H,7-8,15-21H2
InChIKeyFMWUKTJODWAOKA-UHFFFAOYSA-N
XLogP6.10
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1'-[4-(1,2-benzoxazol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 22012167
N-methyl-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-N-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)ethanamine
CID 18700233
1'-ethylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 10036300
1'-[4-[1-(1,3-thiazol-2-yl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 10388703
2-(4-chlorophenyl)-2-methyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)propanamide
CID 58685214
1'-[4-(2,3-dihydro-1H-indol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 22012250
1-(4-fluorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutan-1-ol;oxalic acid
CID 22012237
1'-phenylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 86733482
1-(3-carbazol-9-ylpropyl)-4-(2-methoxyphenyl)piperidin-4-ol;hydrochloride
CID 18782760
1'-[2-[(5-fluoro-1-benzofuran-3-yl)methoxy]ethyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 70090239
(3R)-1'-propan-2-ylspiro[1H-2-benzofuran-3,4'-azepane]
CID 59320735
[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 15951556

Frequently Asked Questions

What is the IUPAC name of 1'-(4-carbazol-9-ylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-(4-carbazol-9-ylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine] (CID 72722918) is 1'-(4-carbazol-9-ylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-(4-carbazol-9-ylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-(4-carbazol-9-ylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine] is c1ccc2c(c1)COC21CCN(CCCCn2c3ccccc3c3ccccc32)CC1.
What is the InChIKey of 1'-(4-carbazol-9-ylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is FMWUKTJODWAOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O/c1-4-12-25-22(9-1)21-31-28(25)15-19-29(20-16-28)17-7-8-18-30-26-13-5-2-10-23(26)24-11-3-6-14-27(24)30/h1-6,9-14H,7-8,15-21H2.
What are the key properties of 1'-(4-carbazol-9-ylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-(4-carbazol-9-ylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 410.56 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-carbazol-9-ylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 72722918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).