2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C21H16ClNO4 — CID 118711656

IUPAC2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C(c2ccc(Cl)cc2)c2c[nH]c3ccccc23)c1O
InChIInChI=1S/C21H16ClNO4/c22-13-7-5-12(6-8-13)19(16-10-23-17-4-2-1-3-15(16)17)21-20(26)18(25)9-14(11-24)27-21/h1-10,19,23-24,26H,11H2
InChIKeyPKMBVHGXICDRRD-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.15
Rot. Bonds4

About 2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 118711656) has the molecular formula C21H16ClNO4 and a molecular weight of 381.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID118711656
Molecular FormulaC21H16ClNO4
Molecular Weight381.82 g/mol
Exact Mass381.08
IUPAC Name2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C(c2ccc(Cl)cc2)c2c[nH]c3ccccc23)c1O
InChIInChI=1S/C21H16ClNO4/c22-13-7-5-12(6-8-13)19(16-10-23-17-4-2-1-3-15(16)17)21-20(26)18(25)9-14(11-24)27-21/h1-10,19,23-24,26H,11H2
InChIKeyPKMBVHGXICDRRD-UHFFFAOYSA-N
XLogP4.15
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-6-(hydroxymethyl)-2-[1H-indol-3-yl-(3-phenoxyphenyl)methyl]pyran-4-one
CID 50925561
3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)-3-methylbutyl]pyran-4-one
CID 146510917
3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one
CID 137373343
3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)decyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)dodecyl]pyran-4-one;3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)undecyl]pyran-4-one
CID 157309360
3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-4-hydroxychromen-2-one
CID 102490093
3-hydroxy-6-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)-phenylmethyl]pyran-4-one
CID 118711652
1-(4-chlorophenyl)-2,2-bis(1H-indol-3-yl)ethanone
CID 18807557
2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 3834914
[5-[bis(1H-indol-3-yl)methyl]-7-ethyl-1-benzofuran-2-yl]-(4-chlorophenyl)methanone
CID 72707455
2-[(6-chloro-1H-indol-3-yl)-phenylmethyl]phenol
CID 172685191
4-[(3,4-dichlorophenyl)-(1H-indol-3-yl)methyl]aniline
CID 134960687
3-[(4-chlorophenyl)-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole
CID 139526052

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 118711656) is 2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(C(c2ccc(Cl)cc2)c2c[nH]c3ccccc23)c1O.
What is the InChIKey of 2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is PKMBVHGXICDRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO4/c22-13-7-5-12(6-8-13)19(16-10-23-17-4-2-1-3-15(16)17)21-20(26)18(25)9-14(11-24)27-21/h1-10,19,23-24,26H,11H2.
What are the key properties of 2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 381.82 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 118711656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).