1-butyl-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one

C27H25ClN2O5 — CID 108650236

IUPAC1-butyl-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C27H25ClN2O5/c1-4-5-10-30-23(18-14-29(2)19-9-7-6-8-17(18)19)22(25(32)27(30)33)24(31)20-12-15-11-16(28)13-21(34-3)26(15)35-20/h6-9,11-14,23,32H,4-5,10H2,1-3H3
InChIKeyXNXJFFGKGBHCEJ-UHFFFAOYSA-N
MW492.96 g/mol
LogP5.96
Rot. Bonds7

About 1-butyl-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one

1-butyl-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one (PubChem CID 108650236) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is 1-butyl-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-butyl-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one
PubChem CID108650236
Molecular FormulaC27H25ClN2O5
Molecular Weight492.96 g/mol
Exact Mass492.15
IUPAC Name1-butyl-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C27H25ClN2O5/c1-4-5-10-30-23(18-14-29(2)19-9-7-6-8-17(18)19)22(25(32)27(30)33)24(31)20-12-15-11-16(28)13-21(34-3)26(15)35-20/h6-9,11-14,23,32H,4-5,10H2,1-3H3
InChIKeyXNXJFFGKGBHCEJ-UHFFFAOYSA-N
XLogP5.96
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108652237
3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one
CID 108650237
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624422
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108641603
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108612875
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(2-methylphenyl)-2H-pyrrol-5-one
CID 108650497
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-propyl-2H-pyrrol-5-one
CID 108660648
1-butyl-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 108614846
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108644002
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108627686
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-naphthalen-1-yl-2H-pyrrol-5-one
CID 108597457
1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(2-methylphenyl)-2H-pyrrol-5-one
CID 108652149

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one?
The IUPAC name of 1-butyl-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one (CID 108650236) is 1-butyl-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-butyl-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one?
The canonical SMILES for 1-butyl-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one is CCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1cn(C)c2ccccc12.
What is the InChIKey of 1-butyl-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one?
The InChIKey is XNXJFFGKGBHCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-4-5-10-30-23(18-14-29(2)19-9-7-6-8-17(18)19)22(25(32)27(30)33)24(31)20-12-15-11-16(28)13-21(34-3)26(15)35-20/h6-9,11-14,23,32H,4-5,10H2,1-3H3.
What are the key properties of 1-butyl-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one?
1-butyl-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one has a molecular weight of 492.96 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(1-methylindol-3-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108650236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).