(3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one

C25H21ClN2O — CID 41235791

IUPAC(3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
SMILESCc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN2O/c1-16-23(21-8-4-5-9-22(21)27-16)24-19-6-2-3-7-20(19)25(29)28(24)15-14-17-10-12-18(26)13-11-17/h2-13,24,27H,14-15H2,1H3/t24-/m1/s1
InChIKeySAUXVURRSIYLGJ-XMMPIXPASA-N
MW400.91 g/mol
LogP5.92
Rot. Bonds4

About (3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one

(3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one (PubChem CID 41235791) has the molecular formula C25H21ClN2O and a molecular weight of 400.91 g/mol. Its IUPAC name is (3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
PubChem CID41235791
Molecular FormulaC25H21ClN2O
Molecular Weight400.91 g/mol
Exact Mass400.13
IUPAC Name(3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
SMILESCc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN2O/c1-16-23(21-8-4-5-9-22(21)27-16)24-19-6-2-3-7-20(19)25(29)28(24)15-14-17-10-12-18(26)13-11-17/h2-13,24,27H,14-15H2,1H3/t24-/m1/s1
InChIKeySAUXVURRSIYLGJ-XMMPIXPASA-N
XLogP5.92
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(3S)-2-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41168856
(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031637
N'-[3-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-3-phenylpropanehydrazide
CID 17018874
3-(2-methyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
CID 4573349
(3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
CID 41168726
3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one
CID 70328600
(3R)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
CID 41031684
(3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41031659
(3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one
CID 41121391
(3R)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066019
(3R)-2-benzyl-3-[2-(2,4-dichlorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41031801
2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-methylphenyl)acetamide
CID 3895151

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one?
The IUPAC name of (3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one (CID 41235791) is (3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for (3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one?
The canonical SMILES for (3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one is Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1.
What is the InChIKey of (3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one?
The InChIKey is SAUXVURRSIYLGJ-XMMPIXPASA-N. The full InChI is InChI=1S/C25H21ClN2O/c1-16-23(21-8-4-5-9-22(21)27-16)24-19-6-2-3-7-20(19)25(29)28(24)15-14-17-10-12-18(26)13-11-17/h2-13,24,27H,14-15H2,1H3/t24-/m1/s1.
What are the key properties of (3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one?
(3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one has a molecular weight of 400.91 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 41235791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).