1-benzyl-3-hydroxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethyl]indol-2-one

C27H21NO6 — CID 2929292

IUPAC1-benzyl-3-hydroxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethyl]indol-2-one
SMILESCOc1cccc2cc(C(=O)CC3(O)C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)oc12
InChIInChI=1S/C27H21NO6/c1-33-23-13-7-10-18-14-19(25(30)34-24(18)23)22(29)15-27(32)20-11-5-6-12-21(20)28(26(27)31)16-17-8-3-2-4-9-17/h2-14,32H,15-16H2,1H3
InChIKeyCCNUXFSTWRLTEQ-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.81
Rot. Bonds6

About 1-benzyl-3-hydroxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethyl]indol-2-one

1-benzyl-3-hydroxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethyl]indol-2-one (PubChem CID 2929292) has the molecular formula C27H21NO6 and a molecular weight of 455.47 g/mol. Its IUPAC name is 1-benzyl-3-hydroxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name1-benzyl-3-hydroxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethyl]indol-2-one
PubChem CID2929292
Molecular FormulaC27H21NO6
Molecular Weight455.47 g/mol
Exact Mass455.14
IUPAC Name1-benzyl-3-hydroxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethyl]indol-2-one
SMILESCOc1cccc2cc(C(=O)CC3(O)C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)oc12
InChIInChI=1S/C27H21NO6/c1-33-23-13-7-10-18-14-19(25(30)34-24(18)23)22(29)15-27(32)20-11-5-6-12-21(20)28(26(27)31)16-17-8-3-2-4-9-17/h2-14,32H,15-16H2,1H3
InChIKeyCCNUXFSTWRLTEQ-UHFFFAOYSA-N
XLogP3.81
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(prop-2-yn-1-yl)-1,3-dihydro-2H-indol-2-one
CID 2939973
4-{3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl}butanenitrile
CID 2945676
ethyl {3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-oxo-2,3-dihydro-1H-indol-1-yl}acetate
CID 667132
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one
CID 2940121
1-(1,3-Benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-indolone
CID 646082
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(prop-2-yn-1-yl)-1,3-dihydro-2H-indol-2-one
CID 2909007
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-(3,4-dimethoxybenzyl)-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 2955584
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one
CID 2968465
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(2-methyl-2-propen-1-yl)-1,3-dihydro-2H-indol-2-one
CID 2977413
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-ethyl-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 3152132
3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one
CID 5735873
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-methyl-1,3-dihydro-2H-indol-2-one
CID 2918172

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-hydroxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethyl]indol-2-one?
The IUPAC name of 1-benzyl-3-hydroxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethyl]indol-2-one (CID 2929292) is 1-benzyl-3-hydroxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for 1-benzyl-3-hydroxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethyl]indol-2-one?
The canonical SMILES for 1-benzyl-3-hydroxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethyl]indol-2-one is COc1cccc2cc(C(=O)CC3(O)C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)oc12.
What is the InChIKey of 1-benzyl-3-hydroxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethyl]indol-2-one?
The InChIKey is CCNUXFSTWRLTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO6/c1-33-23-13-7-10-18-14-19(25(30)34-24(18)23)22(29)15-27(32)20-11-5-6-12-21(20)28(26(27)31)16-17-8-3-2-4-9-17/h2-14,32H,15-16H2,1H3.
What are the key properties of 1-benzyl-3-hydroxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethyl]indol-2-one?
1-benzyl-3-hydroxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethyl]indol-2-one has a molecular weight of 455.47 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-hydroxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 2929292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).