1'-benzyl-2-[3-[[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]methyl]phenyl]-6-pyridin-2-ylspiro[1,3-dioxane-4,3'-indole]-2'-one

C45H36N4O6 — CID 123968525

IUPAC1'-benzyl-2-[3-[[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]methyl]phenyl]-6-pyridin-2-ylspiro[1,3-dioxane-4,3'-indole]-2'-one
SMILESO=C(CC1(O)C(=O)N(Cc2cccc(C3OC(c4ccccn4)CC4(O3)C(=O)N(Cc3ccccc3)c3ccccc34)c2)c2ccccc21)c1ccccn1
InChIInChI=1S/C45H36N4O6/c50-39(35-19-8-10-23-46-35)26-44(53)33-17-4-6-21-37(33)48(42(44)51)29-31-15-12-16-32(25-31)41-54-40(36-20-9-11-24-47-36)27-45(55-41)34-18-5-7-22-38(34)49(43(45)52)28-30-13-2-1-3-14-30/h1-25,40-41,53H,26-29H2
InChIKeyFWOLAQNIJKLJCP-UHFFFAOYSA-N
MW728.81 g/mol
LogP7.10
Rot. Bonds9

About 1'-benzyl-2-[3-[[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]methyl]phenyl]-6-pyridin-2-ylspiro[1,3-dioxane-4,3'-indole]-2'-one

1'-benzyl-2-[3-[[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]methyl]phenyl]-6-pyridin-2-ylspiro[1,3-dioxane-4,3'-indole]-2'-one (PubChem CID 123968525) has the molecular formula C45H36N4O6 and a molecular weight of 728.81 g/mol. Its IUPAC name is 1'-benzyl-2-[3-[[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]methyl]phenyl]-6-pyridin-2-ylspiro[1,3-dioxane-4,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-benzyl-2-[3-[[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]methyl]phenyl]-6-pyridin-2-ylspiro[1,3-dioxane-4,3'-indole]-2'-one
PubChem CID123968525
Molecular FormulaC45H36N4O6
Molecular Weight728.81 g/mol
Exact Mass728.26
IUPAC Name1'-benzyl-2-[3-[[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]methyl]phenyl]-6-pyridin-2-ylspiro[1,3-dioxane-4,3'-indole]-2'-one
SMILESO=C(CC1(O)C(=O)N(Cc2cccc(C3OC(c4ccccn4)CC4(O3)C(=O)N(Cc3ccccc3)c3ccccc34)c2)c2ccccc21)c1ccccn1
InChIInChI=1S/C45H36N4O6/c50-39(35-19-8-10-23-46-35)26-44(53)33-17-4-6-21-37(33)48(42(44)51)29-31-15-12-16-32(25-31)41-54-40(36-20-9-11-24-47-36)27-45(55-41)34-18-5-7-22-38(34)49(43(45)52)28-30-13-2-1-3-14-30/h1-25,40-41,53H,26-29H2
InChIKeyFWOLAQNIJKLJCP-UHFFFAOYSA-N
XLogP7.10
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.81
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-benzyl-2-[3-[[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]methyl]phenyl]-6-pyridin-2-ylspiro[1,3-dioxane-4,3'-indole]-2'-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 7282038
(3S)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 7270818
(3S)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)-1-(3-phenylpropyl)indol-2-one
CID 7281333
3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one
CID 17131259
(3S)-1-(azepan-1-ylmethyl)-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 40771694
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
(3S)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 95244688
1-[(3-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 3708418
3-hydroxy-1-[(3-methylphenyl)methyl]-3-phenacylindol-2-one
CID 3598775
(3S)-1-[(3-chlorophenyl)methyl]-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 95244691
ethyl 2-[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]acetate
CID 2927588
(3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 2210775

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-2-[3-[[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]methyl]phenyl]-6-pyridin-2-ylspiro[1,3-dioxane-4,3'-indole]-2'-one?
The IUPAC name of 1'-benzyl-2-[3-[[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]methyl]phenyl]-6-pyridin-2-ylspiro[1,3-dioxane-4,3'-indole]-2'-one (CID 123968525) is 1'-benzyl-2-[3-[[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]methyl]phenyl]-6-pyridin-2-ylspiro[1,3-dioxane-4,3'-indole]-2'-one.
What is the SMILES notation for 1'-benzyl-2-[3-[[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]methyl]phenyl]-6-pyridin-2-ylspiro[1,3-dioxane-4,3'-indole]-2'-one?
The canonical SMILES for 1'-benzyl-2-[3-[[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]methyl]phenyl]-6-pyridin-2-ylspiro[1,3-dioxane-4,3'-indole]-2'-one is O=C(CC1(O)C(=O)N(Cc2cccc(C3OC(c4ccccn4)CC4(O3)C(=O)N(Cc3ccccc3)c3ccccc34)c2)c2ccccc21)c1ccccn1.
What is the InChIKey of 1'-benzyl-2-[3-[[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]methyl]phenyl]-6-pyridin-2-ylspiro[1,3-dioxane-4,3'-indole]-2'-one?
The InChIKey is FWOLAQNIJKLJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N4O6/c50-39(35-19-8-10-23-46-35)26-44(53)33-17-4-6-21-37(33)48(42(44)51)29-31-15-12-16-32(25-31)41-54-40(36-20-9-11-24-47-36)27-45(55-41)34-18-5-7-22-38(34)49(43(45)52)28-30-13-2-1-3-14-30/h1-25,40-41,53H,26-29H2.
What are the key properties of 1'-benzyl-2-[3-[[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]methyl]phenyl]-6-pyridin-2-ylspiro[1,3-dioxane-4,3'-indole]-2'-one?
1'-benzyl-2-[3-[[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]methyl]phenyl]-6-pyridin-2-ylspiro[1,3-dioxane-4,3'-indole]-2'-one has a molecular weight of 728.81 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-2-[3-[[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-2-ylethyl)indol-1-yl]methyl]phenyl]-6-pyridin-2-ylspiro[1,3-dioxane-4,3'-indole]-2'-one is sourced from PubChem (CID 123968525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).