4-[bis(7-ethyl-1H-indol-3-yl)methyl]-N,N-diethylaniline

C31H35N3 — CID 22332437

IUPAC4-[bis(7-ethyl-1H-indol-3-yl)methyl]-N,N-diethylaniline
SMILESCCc1cccc2c(C(c3ccc(N(CC)CC)cc3)c3c[nH]c4c(CC)cccc34)c[nH]c12
InChIInChI=1S/C31H35N3/c1-5-21-11-9-13-25-27(19-32-30(21)25)29(23-15-17-24(18-16-23)34(7-3)8-4)28-20-33-31-22(6-2)12-10-14-26(28)31/h9-20,29,32-33H,5-8H2,1-4H3
InChIKeyPRVMYXHNAMCAGW-UHFFFAOYSA-N
MW449.64 g/mol
LogP7.80
Rot. Bonds8

About 4-[bis(7-ethyl-1H-indol-3-yl)methyl]-N,N-diethylaniline

4-[bis(7-ethyl-1H-indol-3-yl)methyl]-N,N-diethylaniline (PubChem CID 22332437) has the molecular formula C31H35N3 and a molecular weight of 449.64 g/mol. Its IUPAC name is 4-[bis(7-ethyl-1H-indol-3-yl)methyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[bis(7-ethyl-1H-indol-3-yl)methyl]-N,N-diethylaniline
PubChem CID22332437
Molecular FormulaC31H35N3
Molecular Weight449.64 g/mol
Exact Mass449.28
IUPAC Name4-[bis(7-ethyl-1H-indol-3-yl)methyl]-N,N-diethylaniline
SMILESCCc1cccc2c(C(c3ccc(N(CC)CC)cc3)c3c[nH]c4c(CC)cccc34)c[nH]c12
InChIInChI=1S/C31H35N3/c1-5-21-11-9-13-25-27(19-32-30(21)25)29(23-15-17-24(18-16-23)34(7-3)8-4)28-20-33-31-22(6-2)12-10-14-26(28)31/h9-20,29,32-33H,5-8H2,1-4H3
InChIKeyPRVMYXHNAMCAGW-UHFFFAOYSA-N
XLogP7.80
TPSA34.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

7-ethyl-3-[(7-ethyl-1H-indol-3-yl)-phenylmethyl]-1H-indole
CID 101447638
(1S)-1-(7-ethyl-1H-indol-3-yl)-N,N-dimethylethane-1,2-diamine
CID 96599431
2-(7-ethyl-1H-indol-3-yl)-2-(methylamino)ethanol
CID 76846651
1-(7-ethyl-1H-indol-3-yl)-2-methoxyethanamine
CID 76846668
N-[2-[bis(7-ethyl-1H-indol-3-yl)methyl]phenyl]methanesulfonamide
CID 42609985
7-ethyl-3-methyl-1H-indole
CID 13271010
3-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfinylmethyl)-1H-indole
CID 58392423
7-ethyl-3-[(7-ethyl-1H-indol-3-yl)-[2-(piperazin-1-ylsulfonylmethyl)phenyl]methyl]-1H-indole
CID 42609984
3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-7-(methylsulfonylmethyl)-1H-indole
CID 58392269
3-(7-ethyl-1H-indol-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 44595398
1-(7-ethyl-1H-indol-3-yl)butan-2-amine
CID 154181307
cyclohexyl-(7-ethyl-1H-indol-3-yl)methanamine
CID 82277764

Frequently Asked Questions

What is the IUPAC name of 4-[bis(7-ethyl-1H-indol-3-yl)methyl]-N,N-diethylaniline?
The IUPAC name of 4-[bis(7-ethyl-1H-indol-3-yl)methyl]-N,N-diethylaniline (CID 22332437) is 4-[bis(7-ethyl-1H-indol-3-yl)methyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[bis(7-ethyl-1H-indol-3-yl)methyl]-N,N-diethylaniline?
The canonical SMILES for 4-[bis(7-ethyl-1H-indol-3-yl)methyl]-N,N-diethylaniline is CCc1cccc2c(C(c3ccc(N(CC)CC)cc3)c3c[nH]c4c(CC)cccc34)c[nH]c12.
What is the InChIKey of 4-[bis(7-ethyl-1H-indol-3-yl)methyl]-N,N-diethylaniline?
The InChIKey is PRVMYXHNAMCAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3/c1-5-21-11-9-13-25-27(19-32-30(21)25)29(23-15-17-24(18-16-23)34(7-3)8-4)28-20-33-31-22(6-2)12-10-14-26(28)31/h9-20,29,32-33H,5-8H2,1-4H3.
What are the key properties of 4-[bis(7-ethyl-1H-indol-3-yl)methyl]-N,N-diethylaniline?
4-[bis(7-ethyl-1H-indol-3-yl)methyl]-N,N-diethylaniline has a molecular weight of 449.64 g/mol, XLogP of 7.80, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(7-ethyl-1H-indol-3-yl)methyl]-N,N-diethylaniline is sourced from PubChem (CID 22332437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).