[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate

C24H27N5O3 — CID 155536374

IUPAC[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate
SMILESNC(=O)c1ccn(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)c1
InChIInChI=1S/C24H27N5O3/c25-23(30)19-9-11-29(18-19)21-7-4-8-22(17-21)32-24(31)26-10-12-27-13-15-28(16-14-27)20-5-2-1-3-6-20/h1-9,11,17-18H,10,12-16H2,(H2,25,30)(H,26,31)
InChIKeyWGOUWABLRGOCPZ-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.49
Rot. Bonds7

About [3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate

[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate (PubChem CID 155536374) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is [3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate.

Molecular Properties

Compound Name[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate
PubChem CID155536374
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate
SMILESNC(=O)c1ccn(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)c1
InChIInChI=1S/C24H27N5O3/c25-23(30)19-9-11-29(18-19)21-7-4-8-22(17-21)32-24(31)26-10-12-27-13-15-28(16-14-27)20-5-2-1-3-6-20/h1-9,11,17-18H,10,12-16H2,(H2,25,30)(H,26,31)
InChIKeyWGOUWABLRGOCPZ-UHFFFAOYSA-N
XLogP2.49
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate?
The IUPAC name of [3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate (CID 155536374) is [3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate.
What is the SMILES notation for [3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate?
The canonical SMILES for [3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate is NC(=O)c1ccn(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)c1.
What is the InChIKey of [3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate?
The InChIKey is WGOUWABLRGOCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c25-23(30)19-9-11-29(18-19)21-7-4-8-22(17-21)32-24(31)26-10-12-27-13-15-28(16-14-27)20-5-2-1-3-6-20/h1-9,11,17-18H,10,12-16H2,(H2,25,30)(H,26,31).
What are the key properties of [3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate?
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate has a molecular weight of 433.51 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate is sourced from PubChem (CID 155536374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).