4-[(5-bromo-1H-indol-3-yl)-(4-nitrophenyl)methyl]-N,N-dimethylaniline

C23H20BrN3O2 — CID 166445702

IUPAC4-[(5-bromo-1H-indol-3-yl)-(4-nitrophenyl)methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C23H20BrN3O2/c1-26(2)18-8-3-15(4-9-18)23(16-5-10-19(11-6-16)27(28)29)21-14-25-22-12-7-17(24)13-20(21)22/h3-14,23,25H,1-2H3
InChIKeySKWDIPCNRVWOQA-UHFFFAOYSA-N
MW450.34 g/mol
LogP6.08
Rot. Bonds5

About 4-[(5-bromo-1H-indol-3-yl)-(4-nitrophenyl)methyl]-N,N-dimethylaniline

4-[(5-bromo-1H-indol-3-yl)-(4-nitrophenyl)methyl]-N,N-dimethylaniline (PubChem CID 166445702) has the molecular formula C23H20BrN3O2 and a molecular weight of 450.34 g/mol. Its IUPAC name is 4-[(5-bromo-1H-indol-3-yl)-(4-nitrophenyl)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(5-bromo-1H-indol-3-yl)-(4-nitrophenyl)methyl]-N,N-dimethylaniline
PubChem CID166445702
Molecular FormulaC23H20BrN3O2
Molecular Weight450.34 g/mol
Exact Mass449.07
IUPAC Name4-[(5-bromo-1H-indol-3-yl)-(4-nitrophenyl)methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C23H20BrN3O2/c1-26(2)18-8-3-15(4-9-18)23(16-5-10-19(11-6-16)27(28)29)21-14-25-22-12-7-17(24)13-20(21)22/h3-14,23,25H,1-2H3
InChIKeySKWDIPCNRVWOQA-UHFFFAOYSA-N
XLogP6.08
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.34
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(5-chloro-1H-indol-3-yl)-phenylmethyl]-N,N-dimethylaniline
CID 102231510
3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole
CID 139241936
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide
CID 40943129
5-bromo-3-[(5-bromo-1H-indol-3-yl)-(3-methylphenyl)methyl]-1H-indole
CID 46845933
N-(4-bromophenyl)-N-methyl-4-nitroaniline
CID 134433384
5-bromo-3-butan-2-yl-1H-indole
CID 106985240
(1R)-1-(5-bromo-1H-indol-3-yl)ethanamine
CID 79018503
5-bromo-3-(3-methylbutan-2-yl)-1H-indole
CID 106985167
N,N-dimethyl-1-(5-nitro-1H-indol-3-yl)methanamine
CID 18882
1H-indol-3-yl-(4-nitrophenyl)methanol
CID 10265008
(3R)-6-bromo-N-[(1R)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
CID 54353659
N-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]naphthalene-2-sulfonamide
CID 122164677

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-1H-indol-3-yl)-(4-nitrophenyl)methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(5-bromo-1H-indol-3-yl)-(4-nitrophenyl)methyl]-N,N-dimethylaniline (CID 166445702) is 4-[(5-bromo-1H-indol-3-yl)-(4-nitrophenyl)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(5-bromo-1H-indol-3-yl)-(4-nitrophenyl)methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(5-bromo-1H-indol-3-yl)-(4-nitrophenyl)methyl]-N,N-dimethylaniline is CN(C)c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of 4-[(5-bromo-1H-indol-3-yl)-(4-nitrophenyl)methyl]-N,N-dimethylaniline?
The InChIKey is SKWDIPCNRVWOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O2/c1-26(2)18-8-3-15(4-9-18)23(16-5-10-19(11-6-16)27(28)29)21-14-25-22-12-7-17(24)13-20(21)22/h3-14,23,25H,1-2H3.
What are the key properties of 4-[(5-bromo-1H-indol-3-yl)-(4-nitrophenyl)methyl]-N,N-dimethylaniline?
4-[(5-bromo-1H-indol-3-yl)-(4-nitrophenyl)methyl]-N,N-dimethylaniline has a molecular weight of 450.34 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-1H-indol-3-yl)-(4-nitrophenyl)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 166445702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).