3-[1-(2-benzo[g][1]benzofuran-3-ylethyl)piperidin-4-yl]-1H-indole;hexane

C33H40N2O — CID 86595773

IUPAC3-[1-(2-benzo[g][1]benzofuran-3-ylethyl)piperidin-4-yl]-1H-indole;hexane
SMILESCCCCCC.c1ccc2c(c1)ccc1c(CCN3CCC(c4c[nH]c5ccccc45)CC3)coc12
InChIInChI=1S/C27H26N2O.C6H14/c1-2-6-22-19(5-1)9-10-23-21(18-30-27(22)23)13-16-29-14-11-20(12-15-29)25-17-28-26-8-4-3-7-24(25)26;1-3-5-6-4-2/h1-10,17-18,20,28H,11-16H2;3-6H2,1-2H3
InChIKeyFFQBVGVNVBZRFZ-UHFFFAOYSA-N
MW480.70 g/mol
LogP9.08
Rot. Bonds7

About 3-[1-(2-benzo[g][1]benzofuran-3-ylethyl)piperidin-4-yl]-1H-indole;hexane

3-[1-(2-benzo[g][1]benzofuran-3-ylethyl)piperidin-4-yl]-1H-indole;hexane (PubChem CID 86595773) has the molecular formula C33H40N2O and a molecular weight of 480.70 g/mol. Its IUPAC name is 3-[1-(2-benzo[g][1]benzofuran-3-ylethyl)piperidin-4-yl]-1H-indole;hexane.

Molecular Properties

Compound Name3-[1-(2-benzo[g][1]benzofuran-3-ylethyl)piperidin-4-yl]-1H-indole;hexane
PubChem CID86595773
Molecular FormulaC33H40N2O
Molecular Weight480.70 g/mol
Exact Mass480.31
IUPAC Name3-[1-(2-benzo[g][1]benzofuran-3-ylethyl)piperidin-4-yl]-1H-indole;hexane
SMILESCCCCCC.c1ccc2c(c1)ccc1c(CCN3CCC(c4c[nH]c5ccccc45)CC3)coc12
InChIInChI=1S/C27H26N2O.C6H14/c1-2-6-22-19(5-1)9-10-23-21(18-30-27(22)23)13-16-29-14-11-20(12-15-29)25-17-28-26-8-4-3-7-24(25)26;1-3-5-6-4-2/h1-10,17-18,20,28H,11-16H2;3-6H2,1-2H3
InChIKeyFFQBVGVNVBZRFZ-UHFFFAOYSA-N
XLogP9.08
TPSA32.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.70
LogP ≤ 59.08
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-Ethoxy-6-fluoro-3-(1H-pyrrol-2-yl)-1H-benzo[cd]indol-2-one
CID 9922207
Maleimide derivative, 10
CID 12115602
6-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-2-(furan-2-yl)pyridin-3-yl}isoquinoline
CID 23647572
6-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-(furan-2-yl)isoquinoline
CID 23647585
6-fluoro-3-(1-(2-(7-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11486099
6-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}isoquinolin-1-ol
CID 10309844
(S)-2-[(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]-3-(4-furan-2-yl-phenyl)-propionylamino]-3-(1H-indol-3-yl)-propionic acid
CID 44311699
3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11164277
3-(1-(2-(6-chlorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11164783
3-(1-(2-(7-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carbonitrile
CID 11165409
7-ethyl-3-(1-(2-(5-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11165510
5-fluoro-3-(1-(2-(5-methoxybenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11176778

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-benzo[g][1]benzofuran-3-ylethyl)piperidin-4-yl]-1H-indole;hexane?
The IUPAC name of 3-[1-(2-benzo[g][1]benzofuran-3-ylethyl)piperidin-4-yl]-1H-indole;hexane (CID 86595773) is 3-[1-(2-benzo[g][1]benzofuran-3-ylethyl)piperidin-4-yl]-1H-indole;hexane.
What is the SMILES notation for 3-[1-(2-benzo[g][1]benzofuran-3-ylethyl)piperidin-4-yl]-1H-indole;hexane?
The canonical SMILES for 3-[1-(2-benzo[g][1]benzofuran-3-ylethyl)piperidin-4-yl]-1H-indole;hexane is CCCCCC.c1ccc2c(c1)ccc1c(CCN3CCC(c4c[nH]c5ccccc45)CC3)coc12.
What is the InChIKey of 3-[1-(2-benzo[g][1]benzofuran-3-ylethyl)piperidin-4-yl]-1H-indole;hexane?
The InChIKey is FFQBVGVNVBZRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O.C6H14/c1-2-6-22-19(5-1)9-10-23-21(18-30-27(22)23)13-16-29-14-11-20(12-15-29)25-17-28-26-8-4-3-7-24(25)26;1-3-5-6-4-2/h1-10,17-18,20,28H,11-16H2;3-6H2,1-2H3.
What are the key properties of 3-[1-(2-benzo[g][1]benzofuran-3-ylethyl)piperidin-4-yl]-1H-indole;hexane?
3-[1-(2-benzo[g][1]benzofuran-3-ylethyl)piperidin-4-yl]-1H-indole;hexane has a molecular weight of 480.70 g/mol, XLogP of 9.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-benzo[g][1]benzofuran-3-ylethyl)piperidin-4-yl]-1H-indole;hexane is sourced from PubChem (CID 86595773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).