4-hydroxy-1-(3-methoxypropyl)-2-(1-methylindol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C22H22N2O4S — CID 108605815

IUPAC4-hydroxy-1-(3-methoxypropyl)-2-(1-methylindol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C22H22N2O4S/c1-23-13-15(14-7-3-4-8-16(14)23)19-18(20(25)17-9-5-12-29-17)21(26)22(27)24(19)10-6-11-28-2/h3-5,7-9,12-13,19,26H,6,10-11H2,1-2H3
InChIKeyDPQQJUYZLZJKIE-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.85
Rot. Bonds7

About 4-hydroxy-1-(3-methoxypropyl)-2-(1-methylindol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

4-hydroxy-1-(3-methoxypropyl)-2-(1-methylindol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 108605815) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-hydroxy-1-(3-methoxypropyl)-2-(1-methylindol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-1-(3-methoxypropyl)-2-(1-methylindol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID108605815
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name4-hydroxy-1-(3-methoxypropyl)-2-(1-methylindol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C22H22N2O4S/c1-23-13-15(14-7-3-4-8-16(14)23)19-18(20(25)17-9-5-12-29-17)21(26)22(27)24(19)10-6-11-28-2/h3-5,7-9,12-13,19,26H,6,10-11H2,1-2H3
InChIKeyDPQQJUYZLZJKIE-UHFFFAOYSA-N
XLogP3.85
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3147627
4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(1-methylindol-3-yl)-2H-pyrrol-5-one
CID 108605873
(2R)-4-hydroxy-1-(3-methoxypropyl)-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7403804
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7008321
4-hydroxy-1-(3-methoxypropyl)-2-(5-methylfuran-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108660273
4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108586116
(2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7394845
2-(4-fluorophenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2919070
(2R)-4-hydroxy-2-(4-iodophenyl)-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 40928181
4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 6488567
2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108615515
methyl 4-[(2S)-4-hydroxy-1-(2-methoxyethyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 51688454

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(3-methoxypropyl)-2-(1-methylindol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-1-(3-methoxypropyl)-2-(1-methylindol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 108605815) is 4-hydroxy-1-(3-methoxypropyl)-2-(1-methylindol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-1-(3-methoxypropyl)-2-(1-methylindol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-1-(3-methoxypropyl)-2-(1-methylindol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1cn(C)c2ccccc12.
What is the InChIKey of 4-hydroxy-1-(3-methoxypropyl)-2-(1-methylindol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is DPQQJUYZLZJKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-23-13-15(14-7-3-4-8-16(14)23)19-18(20(25)17-9-5-12-29-17)21(26)22(27)24(19)10-6-11-28-2/h3-5,7-9,12-13,19,26H,6,10-11H2,1-2H3.
What are the key properties of 4-hydroxy-1-(3-methoxypropyl)-2-(1-methylindol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
4-hydroxy-1-(3-methoxypropyl)-2-(1-methylindol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 410.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(3-methoxypropyl)-2-(1-methylindol-3-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108605815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).