4-[(3,4-dichlorophenyl)-(1H-indol-3-yl)methyl]aniline

C21H16Cl2N2 — CID 134960687

IUPAC4-[(3,4-dichlorophenyl)-(1H-indol-3-yl)methyl]aniline
SMILESNc1ccc(C(c2ccc(Cl)c(Cl)c2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H16Cl2N2/c22-18-10-7-14(11-19(18)23)21(13-5-8-15(24)9-6-13)17-12-25-20-4-2-1-3-16(17)20/h1-12,21,25H,24H2
InChIKeyFNVJQKCWAWLYLH-UHFFFAOYSA-N
MW367.28 g/mol
LogP6.24
Rot. Bonds3

About 4-[(3,4-dichlorophenyl)-(1H-indol-3-yl)methyl]aniline

4-[(3,4-dichlorophenyl)-(1H-indol-3-yl)methyl]aniline (PubChem CID 134960687) has the molecular formula C21H16Cl2N2 and a molecular weight of 367.28 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)-(1H-indol-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)-(1H-indol-3-yl)methyl]aniline
PubChem CID134960687
Molecular FormulaC21H16Cl2N2
Molecular Weight367.28 g/mol
Exact Mass366.07
IUPAC Name4-[(3,4-dichlorophenyl)-(1H-indol-3-yl)methyl]aniline
SMILESNc1ccc(C(c2ccc(Cl)c(Cl)c2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H16Cl2N2/c22-18-10-7-14(11-19(18)23)21(13-5-8-15(24)9-6-13)17-12-25-20-4-2-1-3-16(17)20/h1-12,21,25H,24H2
InChIKeyFNVJQKCWAWLYLH-UHFFFAOYSA-N
XLogP6.24
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.28
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[bis(4-methoxyphenyl)methyl]-1H-indole
CID 4102319
3-[9H-fluoren-2-yl(1H-indol-3-yl)methyl]-1H-indole
CID 139526334
3-[1H-indol-3-yl(phenyl)methyl]-5-methyl-1H-indole
CID 25098654
2-[1H-indol-3-yl-(4-phenylphenyl)methyl]-1H-indole
CID 86045351
3-[phenyl(1H-pyrrol-2-yl)methyl]-1H-indole
CID 57468591
4-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-N-methylaniline
CID 134960682
1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one
CID 42803011
4-[(5-chloro-1H-indol-3-yl)-phenylmethyl]-N,N-dimethylaniline
CID 102231510
2-[1H-indol-3-yl-(4-methylphenyl)methyl]-3-methyl-1H-indole
CID 134975119
(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethanamine
CID 42553559
4-N-(1H-indol-3-yl)-4-N-methylbenzene-1,4-diamine
CID 117041220
3-propan-2-yl-1H-indole
CID 12534824

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)-(1H-indol-3-yl)methyl]aniline?
The IUPAC name of 4-[(3,4-dichlorophenyl)-(1H-indol-3-yl)methyl]aniline (CID 134960687) is 4-[(3,4-dichlorophenyl)-(1H-indol-3-yl)methyl]aniline.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)-(1H-indol-3-yl)methyl]aniline?
The canonical SMILES for 4-[(3,4-dichlorophenyl)-(1H-indol-3-yl)methyl]aniline is Nc1ccc(C(c2ccc(Cl)c(Cl)c2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)-(1H-indol-3-yl)methyl]aniline?
The InChIKey is FNVJQKCWAWLYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2/c22-18-10-7-14(11-19(18)23)21(13-5-8-15(24)9-6-13)17-12-25-20-4-2-1-3-16(17)20/h1-12,21,25H,24H2.
What are the key properties of 4-[(3,4-dichlorophenyl)-(1H-indol-3-yl)methyl]aniline?
4-[(3,4-dichlorophenyl)-(1H-indol-3-yl)methyl]aniline has a molecular weight of 367.28 g/mol, XLogP of 6.24, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)-(1H-indol-3-yl)methyl]aniline is sourced from PubChem (CID 134960687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).