[3-(3-carbamoylpyrrol-1-yl)phenyl] N-undec-10-ynylcarbamate

C23H29N3O3 — CID 46916514

IUPAC[3-(3-carbamoylpyrrol-1-yl)phenyl] N-undec-10-ynylcarbamate
SMILESC#CCCCCCCCCCNC(=O)Oc1cccc(-n2ccc(C(N)=O)c2)c1
InChIInChI=1S/C23H29N3O3/c1-2-3-4-5-6-7-8-9-10-15-25-23(28)29-21-13-11-12-20(17-21)26-16-14-19(18-26)22(24)27/h1,11-14,16-18H,3-10,15H2,(H2,24,27)(H,25,28)
InChIKeyBGHOISSVFPEVGX-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.42
Rot. Bonds12

About [3-(3-carbamoylpyrrol-1-yl)phenyl] N-undec-10-ynylcarbamate

[3-(3-carbamoylpyrrol-1-yl)phenyl] N-undec-10-ynylcarbamate (PubChem CID 46916514) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is [3-(3-carbamoylpyrrol-1-yl)phenyl] N-undec-10-ynylcarbamate.

Molecular Properties

Compound Name[3-(3-carbamoylpyrrol-1-yl)phenyl] N-undec-10-ynylcarbamate
PubChem CID46916514
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name[3-(3-carbamoylpyrrol-1-yl)phenyl] N-undec-10-ynylcarbamate
SMILESC#CCCCCCCCCCNC(=O)Oc1cccc(-n2ccc(C(N)=O)c2)c1
InChIInChI=1S/C23H29N3O3/c1-2-3-4-5-6-7-8-9-10-15-25-23(28)29-21-13-11-12-20(17-21)26-16-14-19(18-26)22(24)27/h1,11-14,16-18H,3-10,15H2,(H2,24,27)(H,25,28)
InChIKeyBGHOISSVFPEVGX-UHFFFAOYSA-N
XLogP4.42
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(3-carbamoylpyrrol-1-yl)phenyl] N-undec-10-ynylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(3-carbamoylpyrrol-1-yl)phenyl] N-(6-phenylhexyl)carbamate
CID 66671848
Butyl-carbamic acid 3-(3-carbamoyl-pyrrol-1-yl)-phenyl ester
CID 46916515
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-cyclohexylcarbamate
CID 46916517
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-[2-(4-fluorophenoxy)ethoxy]ethyl]carbamate
CID 60199625
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]carbamate
CID 60199626
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-[2-(2,4-difluorophenoxy)ethoxy]ethyl]carbamate
CID 60199627
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-[2-(2,4,6-trifluorophenoxy)ethoxy]ethyl]carbamate
CID 60199628
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-(2-phenoxyethoxy)ethyl]carbamate
CID 60202104
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 155536374
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-[3-(4-phenylpiperazin-1-yl)propyl]carbamate
CID 155555589
6-Phenylhexyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate
CID 46916565
Undec-10-ynyl 1-[3-(butylcarbamoyloxy)phenyl]pyrrole-3-carboxylate
CID 46916566

Frequently Asked Questions

What is the IUPAC name of [3-(3-carbamoylpyrrol-1-yl)phenyl] N-undec-10-ynylcarbamate?
The IUPAC name of [3-(3-carbamoylpyrrol-1-yl)phenyl] N-undec-10-ynylcarbamate (CID 46916514) is [3-(3-carbamoylpyrrol-1-yl)phenyl] N-undec-10-ynylcarbamate.
What is the SMILES notation for [3-(3-carbamoylpyrrol-1-yl)phenyl] N-undec-10-ynylcarbamate?
The canonical SMILES for [3-(3-carbamoylpyrrol-1-yl)phenyl] N-undec-10-ynylcarbamate is C#CCCCCCCCCCNC(=O)Oc1cccc(-n2ccc(C(N)=O)c2)c1.
What is the InChIKey of [3-(3-carbamoylpyrrol-1-yl)phenyl] N-undec-10-ynylcarbamate?
The InChIKey is BGHOISSVFPEVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-2-3-4-5-6-7-8-9-10-15-25-23(28)29-21-13-11-12-20(17-21)26-16-14-19(18-26)22(24)27/h1,11-14,16-18H,3-10,15H2,(H2,24,27)(H,25,28).
What are the key properties of [3-(3-carbamoylpyrrol-1-yl)phenyl] N-undec-10-ynylcarbamate?
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-undec-10-ynylcarbamate has a molecular weight of 395.50 g/mol, XLogP of 4.42, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-carbamoylpyrrol-1-yl)phenyl] N-undec-10-ynylcarbamate is sourced from PubChem (CID 46916514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).