N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(1H-indol-3-yl)ethanamine

C26H23ClFN3 — CID 124783349

IUPACN-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(1H-indol-3-yl)ethanamine
SMILESFc1ccc(Cn2cc(CNCCc3c[nH]c4ccccc34)c3ccccc32)c(Cl)c1
InChIInChI=1S/C26H23ClFN3/c27-24-13-21(28)10-9-19(24)16-31-17-20(23-6-2-4-8-26(23)31)14-29-12-11-18-15-30-25-7-3-1-5-22(18)25/h1-10,13,15,17,29-30H,11-12,14,16H2
InChIKeyOAOFQZCZMGUPCO-UHFFFAOYSA-N
MW431.94 g/mol
LogP6.30
Rot. Bonds7

About N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(1H-indol-3-yl)ethanamine

N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(1H-indol-3-yl)ethanamine (PubChem CID 124783349) has the molecular formula C26H23ClFN3 and a molecular weight of 431.94 g/mol. Its IUPAC name is N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(1H-indol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(1H-indol-3-yl)ethanamine
PubChem CID124783349
Molecular FormulaC26H23ClFN3
Molecular Weight431.94 g/mol
Exact Mass431.16
IUPAC NameN-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(1H-indol-3-yl)ethanamine
SMILESFc1ccc(Cn2cc(CNCCc3c[nH]c4ccccc34)c3ccccc32)c(Cl)c1
InChIInChI=1S/C26H23ClFN3/c27-24-13-21(28)10-9-19(24)16-31-17-20(23-6-2-4-8-26(23)31)14-29-12-11-18-15-30-25-7-3-1-5-22(18)25/h1-10,13,15,17,29-30H,11-12,14,16H2
InChIKeyOAOFQZCZMGUPCO-UHFFFAOYSA-N
XLogP6.30
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.94
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 124895316
N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine
CID 124824977
N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-3-propan-2-yloxypropan-1-amine
CID 124869723
2-(1H-indol-3-yl)-N-[(1-methylindol-3-yl)methyl]ethanamine;hydrochloride
CID 171155113
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 124825077
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyindole-2-carboxylic acid
CID 53209069
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207496
N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 124783457
[1-(1H-indol-3-ylmethyl)indol-3-yl]methanol
CID 86183911
N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]heptan-1-amine;hydrochloride
CID 17157722
1-[2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylamino]ethylamino]propan-2-ol
CID 17159719
2-(4-fluorophenyl)-N-[(1-propylindol-3-yl)methyl]ethanamine
CID 124804470

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(1H-indol-3-yl)ethanamine?
The IUPAC name of N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(1H-indol-3-yl)ethanamine (CID 124783349) is N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(1H-indol-3-yl)ethanamine.
What is the SMILES notation for N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(1H-indol-3-yl)ethanamine?
The canonical SMILES for N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(1H-indol-3-yl)ethanamine is Fc1ccc(Cn2cc(CNCCc3c[nH]c4ccccc34)c3ccccc32)c(Cl)c1.
What is the InChIKey of N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(1H-indol-3-yl)ethanamine?
The InChIKey is OAOFQZCZMGUPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3/c27-24-13-21(28)10-9-19(24)16-31-17-20(23-6-2-4-8-26(23)31)14-29-12-11-18-15-30-25-7-3-1-5-22(18)25/h1-10,13,15,17,29-30H,11-12,14,16H2.
What are the key properties of N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(1H-indol-3-yl)ethanamine?
N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(1H-indol-3-yl)ethanamine has a molecular weight of 431.94 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(1H-indol-3-yl)ethanamine is sourced from PubChem (CID 124783349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).