6-chloro-3,3-bis(1,2-dimethylindol-3-yl)-7-methyl-1H-indol-2-one

C29H26ClN3O — CID 4079978

IUPAC6-chloro-3,3-bis(1,2-dimethylindol-3-yl)-7-methyl-1H-indol-2-one
SMILESCc1c(Cl)ccc2c1NC(=O)C2(c1c(C)n(C)c2ccccc12)c1c(C)n(C)c2ccccc12
InChIInChI=1S/C29H26ClN3O/c1-16-22(30)15-14-21-27(16)31-28(34)29(21,25-17(2)32(4)23-12-8-6-10-19(23)25)26-18(3)33(5)24-13-9-7-11-20(24)26/h6-15H,1-5H3,(H,31,34)
InChIKeyOTLNIEXVSFDXQI-UHFFFAOYSA-N
MW468.00 g/mol
LogP6.54
Rot. Bonds2

About 6-chloro-3,3-bis(1,2-dimethylindol-3-yl)-7-methyl-1H-indol-2-one

6-chloro-3,3-bis(1,2-dimethylindol-3-yl)-7-methyl-1H-indol-2-one (PubChem CID 4079978) has the molecular formula C29H26ClN3O and a molecular weight of 468.00 g/mol. Its IUPAC name is 6-chloro-3,3-bis(1,2-dimethylindol-3-yl)-7-methyl-1H-indol-2-one.

Molecular Properties

Compound Name6-chloro-3,3-bis(1,2-dimethylindol-3-yl)-7-methyl-1H-indol-2-one
PubChem CID4079978
Molecular FormulaC29H26ClN3O
Molecular Weight468.00 g/mol
Exact Mass467.18
IUPAC Name6-chloro-3,3-bis(1,2-dimethylindol-3-yl)-7-methyl-1H-indol-2-one
SMILESCc1c(Cl)ccc2c1NC(=O)C2(c1c(C)n(C)c2ccccc12)c1c(C)n(C)c2ccccc12
InChIInChI=1S/C29H26ClN3O/c1-16-22(30)15-14-21-27(16)31-28(34)29(21,25-17(2)32(4)23-12-8-6-10-19(23)25)26-18(3)33(5)24-13-9-7-11-20(24)26/h6-15H,1-5H3,(H,31,34)
InChIKeyOTLNIEXVSFDXQI-UHFFFAOYSA-N
XLogP6.54
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,3-bis(1,2-dimethylindol-3-yl)-7-methyl-1H-indol-2-one?
The IUPAC name of 6-chloro-3,3-bis(1,2-dimethylindol-3-yl)-7-methyl-1H-indol-2-one (CID 4079978) is 6-chloro-3,3-bis(1,2-dimethylindol-3-yl)-7-methyl-1H-indol-2-one.
What is the SMILES notation for 6-chloro-3,3-bis(1,2-dimethylindol-3-yl)-7-methyl-1H-indol-2-one?
The canonical SMILES for 6-chloro-3,3-bis(1,2-dimethylindol-3-yl)-7-methyl-1H-indol-2-one is Cc1c(Cl)ccc2c1NC(=O)C2(c1c(C)n(C)c2ccccc12)c1c(C)n(C)c2ccccc12.
What is the InChIKey of 6-chloro-3,3-bis(1,2-dimethylindol-3-yl)-7-methyl-1H-indol-2-one?
The InChIKey is OTLNIEXVSFDXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O/c1-16-22(30)15-14-21-27(16)31-28(34)29(21,25-17(2)32(4)23-12-8-6-10-19(23)25)26-18(3)33(5)24-13-9-7-11-20(24)26/h6-15H,1-5H3,(H,31,34).
What are the key properties of 6-chloro-3,3-bis(1,2-dimethylindol-3-yl)-7-methyl-1H-indol-2-one?
6-chloro-3,3-bis(1,2-dimethylindol-3-yl)-7-methyl-1H-indol-2-one has a molecular weight of 468.00 g/mol, XLogP of 6.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,3-bis(1,2-dimethylindol-3-yl)-7-methyl-1H-indol-2-one is sourced from PubChem (CID 4079978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).