3-[bis[1-(2,3-dimethylphenyl)-2-methylindol-3-yl]methyl]-N,N-diethyl-4-methylaniline

C46H49N3 — CID 70549830

IUPAC3-[bis[1-(2,3-dimethylphenyl)-2-methylindol-3-yl]methyl]-N,N-diethyl-4-methylaniline
SMILESCCN(CC)c1ccc(C)c(C(c2c(C)n(-c3cccc(C)c3C)c3ccccc23)c2c(C)n(-c3cccc(C)c3C)c3ccccc23)c1
InChIInChI=1S/C46H49N3/c1-10-47(11-2)36-27-26-31(5)39(28-36)46(44-34(8)48(42-22-14-12-20-37(42)44)40-24-16-18-29(3)32(40)6)45-35(9)49(43-23-15-13-21-38(43)45)41-25-17-19-30(4)33(41)7/h12-28,46H,10-11H2,1-9H3
InChIKeyWKQCPNQULNHBBG-UHFFFAOYSA-N
MW643.92 g/mol
LogP11.76
Rot. Bonds8

About 3-[bis[1-(2,3-dimethylphenyl)-2-methylindol-3-yl]methyl]-N,N-diethyl-4-methylaniline

3-[bis[1-(2,3-dimethylphenyl)-2-methylindol-3-yl]methyl]-N,N-diethyl-4-methylaniline (PubChem CID 70549830) has the molecular formula C46H49N3 and a molecular weight of 643.92 g/mol. Its IUPAC name is 3-[bis[1-(2,3-dimethylphenyl)-2-methylindol-3-yl]methyl]-N,N-diethyl-4-methylaniline.

Molecular Properties

Compound Name3-[bis[1-(2,3-dimethylphenyl)-2-methylindol-3-yl]methyl]-N,N-diethyl-4-methylaniline
PubChem CID70549830
Molecular FormulaC46H49N3
Molecular Weight643.92 g/mol
Exact Mass643.39
IUPAC Name3-[bis[1-(2,3-dimethylphenyl)-2-methylindol-3-yl]methyl]-N,N-diethyl-4-methylaniline
SMILESCCN(CC)c1ccc(C)c(C(c2c(C)n(-c3cccc(C)c3C)c3ccccc23)c2c(C)n(-c3cccc(C)c3C)c3ccccc23)c1
InChIInChI=1S/C46H49N3/c1-10-47(11-2)36-27-26-31(5)39(28-36)46(44-34(8)48(42-22-14-12-20-37(42)44)40-24-16-18-29(3)32(40)6)45-35(9)49(43-23-15-13-21-38(43)45)41-25-17-19-30(4)33(41)7/h12-28,46H,10-11H2,1-9H3
InChIKeyWKQCPNQULNHBBG-UHFFFAOYSA-N
XLogP11.76
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.92
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[5-(diethylamino)-2-methylphenyl]-phenylmethyl]-N,N-diethyl-4-methylaniline
CID 66629431
3-[[5-(diethylamino)-2-methylphenyl]-thiophen-2-ylmethyl]-N,N-diethyl-4-methylaniline
CID 69485775
N,N-diethyl-5-methylnaphthalen-2-amine
CID 22944612
4-[carbazol-9-yl-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 18998133
[3-(diethylamino)phenyl]-triphenylphosphanium
CID 159197877
9-[2-methyl-3-(2-methylphenyl)phenyl]carbazole
CID 67374081
4-(2,3-dimethylphenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17091336
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-diethylaniline
CID 2845785
3-N-(9-naphthalen-1-ylcarbazol-3-yl)-1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine
CID 177275830
1-[2-bromo-3-(2,3-dimethylindol-1-yl)phenyl]-2,3-dimethylindole
CID 155244032
4-carbazol-9-yl-9-(2-methylphenyl)carbazole
CID 174273239
N-[4-(diethylamino)-2-methylphenyl]-2-(1,2-dimethylindol-3-yl)acetamide
CID 113211503

Frequently Asked Questions

What is the IUPAC name of 3-[bis[1-(2,3-dimethylphenyl)-2-methylindol-3-yl]methyl]-N,N-diethyl-4-methylaniline?
The IUPAC name of 3-[bis[1-(2,3-dimethylphenyl)-2-methylindol-3-yl]methyl]-N,N-diethyl-4-methylaniline (CID 70549830) is 3-[bis[1-(2,3-dimethylphenyl)-2-methylindol-3-yl]methyl]-N,N-diethyl-4-methylaniline.
What is the SMILES notation for 3-[bis[1-(2,3-dimethylphenyl)-2-methylindol-3-yl]methyl]-N,N-diethyl-4-methylaniline?
The canonical SMILES for 3-[bis[1-(2,3-dimethylphenyl)-2-methylindol-3-yl]methyl]-N,N-diethyl-4-methylaniline is CCN(CC)c1ccc(C)c(C(c2c(C)n(-c3cccc(C)c3C)c3ccccc23)c2c(C)n(-c3cccc(C)c3C)c3ccccc23)c1.
What is the InChIKey of 3-[bis[1-(2,3-dimethylphenyl)-2-methylindol-3-yl]methyl]-N,N-diethyl-4-methylaniline?
The InChIKey is WKQCPNQULNHBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N3/c1-10-47(11-2)36-27-26-31(5)39(28-36)46(44-34(8)48(42-22-14-12-20-37(42)44)40-24-16-18-29(3)32(40)6)45-35(9)49(43-23-15-13-21-38(43)45)41-25-17-19-30(4)33(41)7/h12-28,46H,10-11H2,1-9H3.
What are the key properties of 3-[bis[1-(2,3-dimethylphenyl)-2-methylindol-3-yl]methyl]-N,N-diethyl-4-methylaniline?
3-[bis[1-(2,3-dimethylphenyl)-2-methylindol-3-yl]methyl]-N,N-diethyl-4-methylaniline has a molecular weight of 643.92 g/mol, XLogP of 11.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[1-(2,3-dimethylphenyl)-2-methylindol-3-yl]methyl]-N,N-diethyl-4-methylaniline is sourced from PubChem (CID 70549830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).