N-[(4-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]aniline

C22H19ClN2 — CID 70690978

IUPACN-[(4-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]aniline
SMILESCc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN2/c1-15-21(19-9-5-6-10-20(19)24-15)22(16-11-13-17(23)14-12-16)25-18-7-3-2-4-8-18/h2-14,22,24-25H,1H3
InChIKeyXECLBYVJWQYBLT-UHFFFAOYSA-N
MW346.86 g/mol
LogP6.33
Rot. Bonds4

About N-[(4-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]aniline

N-[(4-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]aniline (PubChem CID 70690978) has the molecular formula C22H19ClN2 and a molecular weight of 346.86 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]aniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]aniline
PubChem CID70690978
Molecular FormulaC22H19ClN2
Molecular Weight346.86 g/mol
Exact Mass346.12
IUPAC NameN-[(4-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]aniline
SMILESCc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN2/c1-15-21(19-9-5-6-10-20(19)24-15)22(16-11-13-17(23)14-12-16)25-18-7-3-2-4-8-18/h2-14,22,24-25H,1H3
InChIKeyXECLBYVJWQYBLT-UHFFFAOYSA-N
XLogP6.33
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.86
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]aniline?
The IUPAC name of N-[(4-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]aniline (CID 70690978) is N-[(4-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]aniline.
What is the SMILES notation for N-[(4-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]aniline?
The canonical SMILES for N-[(4-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]aniline is Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]aniline?
The InChIKey is XECLBYVJWQYBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2/c1-15-21(19-9-5-6-10-20(19)24-15)22(16-11-13-17(23)14-12-16)25-18-7-3-2-4-8-18/h2-14,22,24-25H,1H3.
What are the key properties of N-[(4-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]aniline?
N-[(4-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]aniline has a molecular weight of 346.86 g/mol, XLogP of 6.33, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]aniline is sourced from PubChem (CID 70690978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).