(4-chloro-1H-pyrrol-2-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone

C18H21ClN2O3 — CID 128974712

IUPAC(4-chloro-1H-pyrrol-2-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C(C)(O)C2CCCN2C(=O)c2cc(Cl)c[nH]2)cc1
InChIInChI=1S/C18H21ClN2O3/c1-18(23,12-5-7-14(24-2)8-6-12)16-4-3-9-21(16)17(22)15-10-13(19)11-20-15/h5-8,10-11,16,20,23H,3-4,9H2,1-2H3
InChIKeyCABKOTCNGFTLMM-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.19
Rot. Bonds4

About (4-chloro-1H-pyrrol-2-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone

(4-chloro-1H-pyrrol-2-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone (PubChem CID 128974712) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is (4-chloro-1H-pyrrol-2-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1H-pyrrol-2-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone
PubChem CID128974712
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name(4-chloro-1H-pyrrol-2-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C(C)(O)C2CCCN2C(=O)c2cc(Cl)c[nH]2)cc1
InChIInChI=1S/C18H21ClN2O3/c1-18(23,12-5-7-14(24-2)8-6-12)16-4-3-9-21(16)17(22)15-10-13(19)11-20-15/h5-8,10-11,16,20,23H,3-4,9H2,1-2H3
InChIKeyCABKOTCNGFTLMM-UHFFFAOYSA-N
XLogP3.19
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 128974683
(4-chloro-1H-pyrrol-2-yl)-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 32985933
(2,6-dimethylpyrimidin-4-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone
CID 128994946
(2-chlorofuran-3-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone
CID 129007482
furan-2-yl-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone
CID 128974674
4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
CID 128999183
4-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile
CID 154795378
[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]-(2-propyl-1,3-oxazol-4-yl)methanone
CID 167887230
(4-chloro-1H-pyrrol-2-yl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
CID 86911368
(2R)-N-(3-chloro-1-benzothiophen-2-yl)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
CID 97088434
(4-chloro-1H-pyrrol-2-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810863
1-(4-chloro-1H-pyrrole-2-carbonyl)azepane-2-carboxylic acid
CID 64560130

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1H-pyrrol-2-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-1H-pyrrol-2-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone (CID 128974712) is (4-chloro-1H-pyrrol-2-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1H-pyrrol-2-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-1H-pyrrol-2-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone is COc1ccc(C(C)(O)C2CCCN2C(=O)c2cc(Cl)c[nH]2)cc1.
What is the InChIKey of (4-chloro-1H-pyrrol-2-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone?
The InChIKey is CABKOTCNGFTLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-18(23,12-5-7-14(24-2)8-6-12)16-4-3-9-21(16)17(22)15-10-13(19)11-20-15/h5-8,10-11,16,20,23H,3-4,9H2,1-2H3.
What are the key properties of (4-chloro-1H-pyrrol-2-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone?
(4-chloro-1H-pyrrol-2-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone has a molecular weight of 348.83 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1H-pyrrol-2-yl)-[2-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 128974712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).