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

C30H23ClN2O — CID 5237837

IUPAC2-(4-chlorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
SMILESCc1ccc(-c2c(C3c4ccccc4C(=O)N3c3ccc(Cl)cc3)c3ccccc3n2C)cc1
InChIInChI=1S/C30H23ClN2O/c1-19-11-13-20(14-12-19)28-27(25-9-5-6-10-26(25)32(28)2)29-23-7-3-4-8-24(23)30(34)33(29)22-17-15-21(31)16-18-22/h3-18,29H,1-2H3
InChIKeyHGCUGHWEJRFCID-UHFFFAOYSA-N
MW462.98 g/mol
LogP7.56
Rot. Bonds3

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

2-(4-chlorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one (PubChem CID 5237837) has the molecular formula C30H23ClN2O and a molecular weight of 462.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
PubChem CID5237837
Molecular FormulaC30H23ClN2O
Molecular Weight462.98 g/mol
Exact Mass462.15
IUPAC Name2-(4-chlorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
SMILESCc1ccc(-c2c(C3c4ccccc4C(=O)N3c3ccc(Cl)cc3)c3ccccc3n2C)cc1
InChIInChI=1S/C30H23ClN2O/c1-19-11-13-20(14-12-19)28-27(25-9-5-6-10-26(25)32(28)2)29-23-7-3-4-8-24(23)30(34)33(29)22-17-15-21(31)16-18-22/h3-18,29H,1-2H3
InChIKeyHGCUGHWEJRFCID-UHFFFAOYSA-N
XLogP7.56
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-1,3''-bipyrrolidin-1''-yl(4-((7-chloro-1H-indol-1-yl)methyl)phenyl)methanone
CID 24825718
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CID 10528491
N-(1-{3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propionyl}-piperidin-4-yl)-N-phenyl-propionamide
CID 44333730
[4-[(5-chloroindol-1-yl)methyl]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 46230693
2-[2-(4-Chloro-phenyl)-1-methyl-1H-indol-3-yl]-N,N-dipropyl-acetamide
CID 10091344
[3-(3-Benzyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-5-chloro-2-methyl-indol-1-yl]-acetic acid
CID 11669738
2-(2-benzoyl-8-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11675066
1-[(4-Chlorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indole
CID 16025956
1'-[(5-chloro-1,3-dimethyl-1H-indol-2-yl)carbonyl]-1,4'-bipiperidine
CID 16646023
22-Chloro-27-cyclohexyl-10,15-dimethyl-9,9-dioxo-9lambda6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione
CID 44608617
2-(3-((3-benzyl-4-oxo-3,4-dihydrophthalaz in-1-yl)methyl)-5-chloro-2-methyl-1H-indol-1-yl)acetic acid
CID 52920262
4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide
CID 56950152

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one?
The IUPAC name of 2-(4-chlorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one (CID 5237837) is 2-(4-chlorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one is Cc1ccc(-c2c(C3c4ccccc4C(=O)N3c3ccc(Cl)cc3)c3ccccc3n2C)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one?
The InChIKey is HGCUGHWEJRFCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN2O/c1-19-11-13-20(14-12-19)28-27(25-9-5-6-10-26(25)32(28)2)29-23-7-3-4-8-24(23)30(34)33(29)22-17-15-21(31)16-18-22/h3-18,29H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one?
2-(4-chlorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one has a molecular weight of 462.98 g/mol, XLogP of 7.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 5237837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).