N-[2-(1H-indol-3-yl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide

C32H34N4O3 — CID 24803002

IUPACN-[2-(1H-indol-3-yl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1ccccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
InChIInChI=1S/C32H34N4O3/c37-31-22-39-30-12-6-5-11-29(30)36(31)20-19-35-17-14-23(15-18-35)25-7-1-2-9-27(25)32(38)33-16-13-24-21-34-28-10-4-3-8-26(24)28/h1-12,21,23,34H,13-20,22H2,(H,33,38)
InChIKeyGKLNEENLWALNRD-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.75
Rot. Bonds8

About N-[2-(1H-indol-3-yl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide

N-[2-(1H-indol-3-yl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide (PubChem CID 24803002) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
PubChem CID24803002
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1ccccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
InChIInChI=1S/C32H34N4O3/c37-31-22-39-30-12-6-5-11-29(30)36(31)20-19-35-17-14-23(15-18-35)25-7-1-2-9-27(25)32(38)33-16-13-24-21-34-28-10-4-3-8-26(24)28/h1-12,21,23,34H,13-20,22H2,(H,33,38)
InChIKeyGKLNEENLWALNRD-UHFFFAOYSA-N
XLogP4.75
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide (CID 24803002) is N-[2-(1H-indol-3-yl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide is O=C(NCCc1c[nH]c2ccccc12)c1ccccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?
The InChIKey is GKLNEENLWALNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c37-31-22-39-30-12-6-5-11-29(30)36(31)20-19-35-17-14-23(15-18-35)25-7-1-2-9-27(25)32(38)33-16-13-24-21-34-28-10-4-3-8-26(24)28/h1-12,21,23,34H,13-20,22H2,(H,33,38).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?
N-[2-(1H-indol-3-yl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide has a molecular weight of 522.65 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 24803002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).