[4,4-bis(1H-indol-3-yl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone

C26H22BrN3O2 — CID 20890461

IUPAC[4,4-bis(1H-indol-3-yl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone
SMILESO=C(c1ccc(Br)o1)N1CCC(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C26H22BrN3O2/c27-24-10-9-23(32-24)25(31)30-13-11-26(12-14-30,19-15-28-21-7-3-1-5-17(19)21)20-16-29-22-8-4-2-6-18(20)22/h1-10,15-16,28-29H,11-14H2
InChIKeyATBWTWSNOFJNAO-UHFFFAOYSA-N
MW488.39 g/mol
LogP6.23
Rot. Bonds3

About [4,4-bis(1H-indol-3-yl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone

[4,4-bis(1H-indol-3-yl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone (PubChem CID 20890461) has the molecular formula C26H22BrN3O2 and a molecular weight of 488.39 g/mol. Its IUPAC name is [4,4-bis(1H-indol-3-yl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone.

Molecular Properties

Compound Name[4,4-bis(1H-indol-3-yl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone
PubChem CID20890461
Molecular FormulaC26H22BrN3O2
Molecular Weight488.39 g/mol
Exact Mass487.09
IUPAC Name[4,4-bis(1H-indol-3-yl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone
SMILESO=C(c1ccc(Br)o1)N1CCC(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C26H22BrN3O2/c27-24-10-9-23(32-24)25(31)30-13-11-26(12-14-30,19-15-28-21-7-3-1-5-17(19)21)20-16-29-22-8-4-2-6-18(20)22/h1-10,15-16,28-29H,11-14H2
InChIKeyATBWTWSNOFJNAO-UHFFFAOYSA-N
XLogP6.23
TPSA65.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4,4-bis(1H-indol-3-yl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone?
The IUPAC name of [4,4-bis(1H-indol-3-yl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone (CID 20890461) is [4,4-bis(1H-indol-3-yl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone.
What is the SMILES notation for [4,4-bis(1H-indol-3-yl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone?
The canonical SMILES for [4,4-bis(1H-indol-3-yl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone is O=C(c1ccc(Br)o1)N1CCC(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of [4,4-bis(1H-indol-3-yl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone?
The InChIKey is ATBWTWSNOFJNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O2/c27-24-10-9-23(32-24)25(31)30-13-11-26(12-14-30,19-15-28-21-7-3-1-5-17(19)21)20-16-29-22-8-4-2-6-18(20)22/h1-10,15-16,28-29H,11-14H2.
What are the key properties of [4,4-bis(1H-indol-3-yl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone?
[4,4-bis(1H-indol-3-yl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone has a molecular weight of 488.39 g/mol, XLogP of 6.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-bis(1H-indol-3-yl)piperidin-1-yl]-(5-bromofuran-2-yl)methanone is sourced from PubChem (CID 20890461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).