(3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-hydroxy-3-[2-(3-methylphenyl)-2-oxoethyl]indol-2-one

C29H26ClNO3 — CID 161078276

IUPAC(3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-hydroxy-3-[2-(3-methylphenyl)-2-oxoethyl]indol-2-one
SMILESCc1cccc(C(=O)C[C@]2(O)C(=O)N(CCCC3=CCc4ccc(Cl)cc43)c3ccccc32)c1
InChIInChI=1S/C29H26ClNO3/c1-19-6-4-7-22(16-19)27(32)18-29(34)25-9-2-3-10-26(25)31(28(29)33)15-5-8-20-11-12-21-13-14-23(30)17-24(20)21/h2-4,6-7,9-11,13-14,16-17,34H,5,8,12,15,18H2,1H3/t29-/m1/s1
InChIKeyAQCORTBPUFLEBT-GDLZYMKVSA-N
MW471.98 g/mol
LogP5.88
Rot. Bonds7

About (3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-hydroxy-3-[2-(3-methylphenyl)-2-oxoethyl]indol-2-one

(3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-hydroxy-3-[2-(3-methylphenyl)-2-oxoethyl]indol-2-one (PubChem CID 161078276) has the molecular formula C29H26ClNO3 and a molecular weight of 471.98 g/mol. Its IUPAC name is (3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-hydroxy-3-[2-(3-methylphenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-hydroxy-3-[2-(3-methylphenyl)-2-oxoethyl]indol-2-one
PubChem CID161078276
Molecular FormulaC29H26ClNO3
Molecular Weight471.98 g/mol
Exact Mass471.16
IUPAC Name(3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-hydroxy-3-[2-(3-methylphenyl)-2-oxoethyl]indol-2-one
SMILESCc1cccc(C(=O)C[C@]2(O)C(=O)N(CCCC3=CCc4ccc(Cl)cc43)c3ccccc32)c1
InChIInChI=1S/C29H26ClNO3/c1-19-6-4-7-22(16-19)27(32)18-29(34)25-9-2-3-10-26(25)31(28(29)33)15-5-8-20-11-12-21-13-14-23(30)17-24(20)21/h2-4,6-7,9-11,13-14,16-17,34H,5,8,12,15,18H2,1H3/t29-/m1/s1
InChIKeyAQCORTBPUFLEBT-GDLZYMKVSA-N
XLogP5.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.98
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-[2-(3-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one;(3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one;(3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-hydroxy-3-[2-(3-methylphenyl)-2-oxoethyl]indol-2-one;(3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-hydroxy-3-phenacylindol-2-one;(3R)-3-hydroxy-1-[3-(3H-inden-1-yl)propyl]-3-[2-(3-methylphenyl)-2-oxoethyl]indol-2-one;(3R)-3-hydroxy-1-[3-(3H-inden-1-yl)propyl]-3-phenacylindol-2-one
CID 161378242
(3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-[2-(3-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 161378246
(3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 161036183
(3R)-3-[2-(3-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-[3-(1H-indol-3-yl)propyl]indol-2-one
CID 156568807
3-hydroxy-3-phenacyl-1-(3-phenylpropyl)indol-2-one
CID 3692201
3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 2938372
3-hydroxy-1-[(3-methylphenyl)methyl]-3-phenacylindol-2-one
CID 3598775
(3R)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-(3-phenylpropyl)indol-2-one
CID 41339128
3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
CID 2977337
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 45259055
3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2909994
(3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 7312891

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-hydroxy-3-[2-(3-methylphenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-hydroxy-3-[2-(3-methylphenyl)-2-oxoethyl]indol-2-one (CID 161078276) is (3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-hydroxy-3-[2-(3-methylphenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-hydroxy-3-[2-(3-methylphenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-hydroxy-3-[2-(3-methylphenyl)-2-oxoethyl]indol-2-one is Cc1cccc(C(=O)C[C@]2(O)C(=O)N(CCCC3=CCc4ccc(Cl)cc43)c3ccccc32)c1.
What is the InChIKey of (3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-hydroxy-3-[2-(3-methylphenyl)-2-oxoethyl]indol-2-one?
The InChIKey is AQCORTBPUFLEBT-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H26ClNO3/c1-19-6-4-7-22(16-19)27(32)18-29(34)25-9-2-3-10-26(25)31(28(29)33)15-5-8-20-11-12-21-13-14-23(30)17-24(20)21/h2-4,6-7,9-11,13-14,16-17,34H,5,8,12,15,18H2,1H3/t29-/m1/s1.
What are the key properties of (3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-hydroxy-3-[2-(3-methylphenyl)-2-oxoethyl]indol-2-one?
(3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-hydroxy-3-[2-(3-methylphenyl)-2-oxoethyl]indol-2-one has a molecular weight of 471.98 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-(6-chloro-3H-inden-1-yl)propyl]-3-hydroxy-3-[2-(3-methylphenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 161078276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).