2-(1H-indol-3-yl)-1-[(3S)-3-[5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone

C26H28N4O3 — CID 95831514

IUPAC2-(1H-indol-3-yl)-1-[(3S)-3-[5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(OCCc2cc([C@H]3CCN(C(=O)Cc4c[nH]c5ccccc45)C3)n[nH]2)cc1
InChIInChI=1S/C26H28N4O3/c1-32-21-6-8-22(9-7-21)33-13-11-20-15-25(29-28-20)18-10-12-30(17-18)26(31)14-19-16-27-24-5-3-2-4-23(19)24/h2-9,15-16,18,27H,10-14,17H2,1H3,(H,28,29)/t18-/m0/s1
InChIKeyYAPLXJUGZRUXKY-SFHVURJKSA-N
MW444.54 g/mol
LogP4.08
Rot. Bonds8

About 2-(1H-indol-3-yl)-1-[(3S)-3-[5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone

2-(1H-indol-3-yl)-1-[(3S)-3-[5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone (PubChem CID 95831514) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-[(3S)-3-[5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-1-[(3S)-3-[5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone
PubChem CID95831514
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name2-(1H-indol-3-yl)-1-[(3S)-3-[5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(OCCc2cc([C@H]3CCN(C(=O)Cc4c[nH]c5ccccc45)C3)n[nH]2)cc1
InChIInChI=1S/C26H28N4O3/c1-32-21-6-8-22(9-7-21)33-13-11-20-15-25(29-28-20)18-10-12-30(17-18)26(31)14-19-16-27-24-5-3-2-4-23(19)24/h2-9,15-16,18,27H,10-14,17H2,1H3,(H,28,29)/t18-/m0/s1
InChIKeyYAPLXJUGZRUXKY-SFHVURJKSA-N
XLogP4.08
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95831469
1-[(3S)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95831473
2-(1H-indol-3-yl)-1-[(3R)-3-[6-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95819896
2-(1H-indol-3-yl)-1-[4-[6-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone
CID 95810020
(6-fluoro-1H-indol-2-yl)-[3-[5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 110261484
1-[3-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110261505
(3S)-1-[2-(1H-indol-3-yl)acetyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 41111619
1-[(3S)-3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 95831447
1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 124977730
2-(1H-indol-3-yl)-1-[(3R)-3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95819209
1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 129355491
5-[2-(4-methoxyphenoxy)ethyl]-3-[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazole
CID 95831365

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1-[(3S)-3-[5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1H-indol-3-yl)-1-[(3S)-3-[5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone (CID 95831514) is 2-(1H-indol-3-yl)-1-[(3S)-3-[5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1H-indol-3-yl)-1-[(3S)-3-[5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1H-indol-3-yl)-1-[(3S)-3-[5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone is COc1ccc(OCCc2cc([C@H]3CCN(C(=O)Cc4c[nH]c5ccccc45)C3)n[nH]2)cc1.
What is the InChIKey of 2-(1H-indol-3-yl)-1-[(3S)-3-[5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is YAPLXJUGZRUXKY-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-32-21-6-8-22(9-7-21)33-13-11-20-15-25(29-28-20)18-10-12-30(17-18)26(31)14-19-16-27-24-5-3-2-4-23(19)24/h2-9,15-16,18,27H,10-14,17H2,1H3,(H,28,29)/t18-/m0/s1.
What are the key properties of 2-(1H-indol-3-yl)-1-[(3S)-3-[5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone?
2-(1H-indol-3-yl)-1-[(3S)-3-[5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 444.54 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-1-[(3S)-3-[5-[2-(4-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95831514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).