ethyl (3S)-1-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate

C21H25N3O4 — CID 95377022

IUPACethyl (3S)-1-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)C2CN(C(=O)c3c[nH]c4ccccc34)C2)C1
InChIInChI=1S/C21H25N3O4/c1-2-28-21(27)14-6-5-9-23(11-14)19(25)15-12-24(13-15)20(26)17-10-22-18-8-4-3-7-16(17)18/h3-4,7-8,10,14-15,22H,2,5-6,9,11-13H2,1H3/t14-/m0/s1
InChIKeyHYDZIXQTMQAZBO-AWEZNQCLSA-N
MW383.45 g/mol
LogP2.04
Rot. Bonds4

About ethyl (3S)-1-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 95377022) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl (3S)-1-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate
PubChem CID95377022
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nameethyl (3S)-1-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)C2CN(C(=O)c3c[nH]c4ccccc34)C2)C1
InChIInChI=1S/C21H25N3O4/c1-2-28-21(27)14-6-5-9-23(11-14)19(25)15-12-24(13-15)20(26)17-10-22-18-8-4-3-7-16(17)18/h3-4,7-8,10,14-15,22H,2,5-6,9,11-13H2,1H3/t14-/m0/s1
InChIKeyHYDZIXQTMQAZBO-AWEZNQCLSA-N
XLogP2.04
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(2-oxo-1H-quinoline-4-carbonyl)piperidine-3-carboxylate
CID 42910473
[1-(1H-indole-3-carbonyl)azetidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 90511658
1-[4-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperazin-1-yl]ethanone
CID 90511875
(3,5-dimethylpiperidin-1-yl)-[1-(1H-indole-3-carbonyl)azetidin-3-yl]methanone
CID 90511665
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
ethyl 1-(2-methyl-1H-indole-3-carbonyl)piperidine-3-carboxylate
CID 51112478
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
cyclopentyl-[4-(1H-indole-3-carbonyl)piperazin-1-yl]methanone
CID 110801628
1H-indol-3-yl-(3-propoxypiperidin-1-yl)methanone
CID 61171911
ethyl 1-[1-(thiophene-2-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate
CID 90510988
cyclopropyl-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 49206253
ethyl (3R)-1-[2-(2-methyl-1H-indol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate
CID 94117544

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate (CID 95377022) is ethyl (3S)-1-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)C2CN(C(=O)c3c[nH]c4ccccc34)C2)C1.
What is the InChIKey of ethyl (3S)-1-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is HYDZIXQTMQAZBO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-2-28-21(27)14-6-5-9-23(11-14)19(25)15-12-24(13-15)20(26)17-10-22-18-8-4-3-7-16(17)18/h3-4,7-8,10,14-15,22H,2,5-6,9,11-13H2,1H3/t14-/m0/s1.
What are the key properties of ethyl (3S)-1-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 95377022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).