[3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] azetidine-1-carboxylate

C27H26N4O3 — CID 172737766

IUPAC[3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] azetidine-1-carboxylate
SMILESO=C(NCCc1c[nH]c2ccc(OC(=O)N3CCC3)cc12)c1ccccc1Nc1ccccc1
InChIInChI=1S/C27H26N4O3/c32-26(22-9-4-5-10-25(22)30-20-7-2-1-3-8-20)28-14-13-19-18-29-24-12-11-21(17-23(19)24)34-27(33)31-15-6-16-31/h1-5,7-12,17-18,29-30H,6,13-16H2,(H,28,32)
InChIKeyIRFFFVKTJVDJKY-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.09
Rot. Bonds7

About [3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] azetidine-1-carboxylate

[3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] azetidine-1-carboxylate (PubChem CID 172737766) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is [3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] azetidine-1-carboxylate.

Molecular Properties

Compound Name[3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] azetidine-1-carboxylate
PubChem CID172737766
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name[3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] azetidine-1-carboxylate
SMILESO=C(NCCc1c[nH]c2ccc(OC(=O)N3CCC3)cc12)c1ccccc1Nc1ccccc1
InChIInChI=1S/C27H26N4O3/c32-26(22-9-4-5-10-25(22)30-20-7-2-1-3-8-20)28-14-13-19-18-29-24-12-11-21(17-23(19)24)34-27(33)31-15-6-16-31/h1-5,7-12,17-18,29-30H,6,13-16H2,(H,28,32)
InChIKeyIRFFFVKTJVDJKY-UHFFFAOYSA-N
XLogP5.09
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] azetidine-1-carboxylate 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-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] N-butylcarbamate
CID 175502824
2-anilino-N-[2-(5-ethyl-1H-indol-3-yl)ethyl]benzamide
CID 175502809
N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-2-[3-(trifluoromethyl)anilino]benzamide
CID 118723541
2-(2-fluoroanilino)-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 162373909
2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
CID 93153288
2-(4-butylanilino)-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 164621073
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-nitrobenzamide
CID 17271715
dibenzyl [3-[2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]-1H-indol-5-yl] phosphate
CID 170173547
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-hydroxybenzamide
CID 155516405
[2-[2-(5-hydroxy-1H-indol-3-yl)ethylcarbamoyl]phenyl] acetate
CID 118723540
2-nitro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]benzoic acid
CID 3545531
2-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 50768064

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] azetidine-1-carboxylate?
The IUPAC name of [3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] azetidine-1-carboxylate (CID 172737766) is [3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] azetidine-1-carboxylate.
What is the SMILES notation for [3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] azetidine-1-carboxylate?
The canonical SMILES for [3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] azetidine-1-carboxylate is O=C(NCCc1c[nH]c2ccc(OC(=O)N3CCC3)cc12)c1ccccc1Nc1ccccc1.
What is the InChIKey of [3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] azetidine-1-carboxylate?
The InChIKey is IRFFFVKTJVDJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c32-26(22-9-4-5-10-25(22)30-20-7-2-1-3-8-20)28-14-13-19-18-29-24-12-11-21(17-23(19)24)34-27(33)31-15-6-16-31/h1-5,7-12,17-18,29-30H,6,13-16H2,(H,28,32).
What are the key properties of [3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] azetidine-1-carboxylate?
[3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] azetidine-1-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(2-anilinobenzoyl)amino]ethyl]-1H-indol-5-yl] azetidine-1-carboxylate is sourced from PubChem (CID 172737766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).