3-[bis[4-(dimethylamino)phenyl]methyl]-3-(3-methylbutyl)-1H-indol-2-one

C30H37N3O — CID 53392296

IUPAC3-[bis[4-(dimethylamino)phenyl]methyl]-3-(3-methylbutyl)-1H-indol-2-one
SMILESCC(C)CCC1(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)C(=O)Nc2ccccc21
InChIInChI=1S/C30H37N3O/c1-21(2)19-20-30(26-9-7-8-10-27(26)31-29(30)34)28(22-11-15-24(16-12-22)32(3)4)23-13-17-25(18-14-23)33(5)6/h7-18,21,28H,19-20H2,1-6H3,(H,31,34)
InChIKeyPMPLCKAJJYGPLL-UHFFFAOYSA-N
MW455.65 g/mol
LogP6.28
Rot. Bonds8

About 3-[bis[4-(dimethylamino)phenyl]methyl]-3-(3-methylbutyl)-1H-indol-2-one

3-[bis[4-(dimethylamino)phenyl]methyl]-3-(3-methylbutyl)-1H-indol-2-one (PubChem CID 53392296) has the molecular formula C30H37N3O and a molecular weight of 455.65 g/mol. Its IUPAC name is 3-[bis[4-(dimethylamino)phenyl]methyl]-3-(3-methylbutyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[bis[4-(dimethylamino)phenyl]methyl]-3-(3-methylbutyl)-1H-indol-2-one
PubChem CID53392296
Molecular FormulaC30H37N3O
Molecular Weight455.65 g/mol
Exact Mass455.29
IUPAC Name3-[bis[4-(dimethylamino)phenyl]methyl]-3-(3-methylbutyl)-1H-indol-2-one
SMILESCC(C)CCC1(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)C(=O)Nc2ccccc21
InChIInChI=1S/C30H37N3O/c1-21(2)19-20-30(26-9-7-8-10-27(26)31-29(30)34)28(22-11-15-24(16-12-22)32(3)4)23-13-17-25(18-14-23)33(5)6/h7-18,21,28H,19-20H2,1-6H3,(H,31,34)
InChIKeyPMPLCKAJJYGPLL-UHFFFAOYSA-N
XLogP6.28
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-3-propan-2-yl-1H-indol-2-one
CID 45094674
propan-2-yl N-[3-(3-methylbutyl)-2-oxo-1H-indol-3-yl]-N-(propan-2-yloxycarbonylamino)carbamate
CID 102301101
1'-(3-methylbutyl)spiro[1H-indole-3,3'-azetidine]-2-one
CID 134791223
(3S)-3-[bis[4-(dimethylamino)phenyl]methyl]-3-[(3-methylphenyl)methyl]-1-benzofuran-2-one
CID 132516424
3-butan-2-yl-3-methyl-1H-indol-2-one
CID 70850477
3-butyl-3-hydroxy-1H-indol-2-one
CID 15744776
3,3-bis[4-(diethylamino)phenyl]-1H-indol-2-one
CID 7327706
4-(1-amino-5-methylhexyl)-N,N-dimethylaniline
CID 105177155
5-(1-hydroxy-4-methylpentyl)-3,3-dimethyl-1H-indol-2-one
CID 80500129
3-(1-hydroxyhexan-3-yl)-3-methyl-1H-indol-2-one
CID 102522957
3-hydroxy-3-octyl-1H-indol-2-one
CID 83036797
3,3-dimethoxy-1H-indol-2-one;ethane
CID 54484011

Frequently Asked Questions

What is the IUPAC name of 3-[bis[4-(dimethylamino)phenyl]methyl]-3-(3-methylbutyl)-1H-indol-2-one?
The IUPAC name of 3-[bis[4-(dimethylamino)phenyl]methyl]-3-(3-methylbutyl)-1H-indol-2-one (CID 53392296) is 3-[bis[4-(dimethylamino)phenyl]methyl]-3-(3-methylbutyl)-1H-indol-2-one.
What is the SMILES notation for 3-[bis[4-(dimethylamino)phenyl]methyl]-3-(3-methylbutyl)-1H-indol-2-one?
The canonical SMILES for 3-[bis[4-(dimethylamino)phenyl]methyl]-3-(3-methylbutyl)-1H-indol-2-one is CC(C)CCC1(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-[bis[4-(dimethylamino)phenyl]methyl]-3-(3-methylbutyl)-1H-indol-2-one?
The InChIKey is PMPLCKAJJYGPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O/c1-21(2)19-20-30(26-9-7-8-10-27(26)31-29(30)34)28(22-11-15-24(16-12-22)32(3)4)23-13-17-25(18-14-23)33(5)6/h7-18,21,28H,19-20H2,1-6H3,(H,31,34).
What are the key properties of 3-[bis[4-(dimethylamino)phenyl]methyl]-3-(3-methylbutyl)-1H-indol-2-one?
3-[bis[4-(dimethylamino)phenyl]methyl]-3-(3-methylbutyl)-1H-indol-2-one has a molecular weight of 455.65 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[4-(dimethylamino)phenyl]methyl]-3-(3-methylbutyl)-1H-indol-2-one is sourced from PubChem (CID 53392296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).