4-chloro-N-[[3-(1H-indol-7-ylmethyl)imidazol-4-yl]methyl]-3-phenylaniline

C25H21ClN4 — CID 72544430

IUPAC4-chloro-N-[[3-(1H-indol-7-ylmethyl)imidazol-4-yl]methyl]-3-phenylaniline
SMILESClc1ccc(NCc2cncn2Cc2cccc3cc[nH]c23)cc1-c1ccccc1
InChIInChI=1S/C25H21ClN4/c26-24-10-9-21(13-23(24)18-5-2-1-3-6-18)29-15-22-14-27-17-30(22)16-20-8-4-7-19-11-12-28-25(19)20/h1-14,17,28-29H,15-16H2
InChIKeyXLPYDZWEAWTAEN-UHFFFAOYSA-N
MW412.92 g/mol
LogP6.35
Rot. Bonds6

About 4-chloro-N-[[3-(1H-indol-7-ylmethyl)imidazol-4-yl]methyl]-3-phenylaniline

4-chloro-N-[[3-(1H-indol-7-ylmethyl)imidazol-4-yl]methyl]-3-phenylaniline (PubChem CID 72544430) has the molecular formula C25H21ClN4 and a molecular weight of 412.92 g/mol. Its IUPAC name is 4-chloro-N-[[3-(1H-indol-7-ylmethyl)imidazol-4-yl]methyl]-3-phenylaniline.

Molecular Properties

Compound Name4-chloro-N-[[3-(1H-indol-7-ylmethyl)imidazol-4-yl]methyl]-3-phenylaniline
PubChem CID72544430
Molecular FormulaC25H21ClN4
Molecular Weight412.92 g/mol
Exact Mass412.15
IUPAC Name4-chloro-N-[[3-(1H-indol-7-ylmethyl)imidazol-4-yl]methyl]-3-phenylaniline
SMILESClc1ccc(NCc2cncn2Cc2cccc3cc[nH]c23)cc1-c1ccccc1
InChIInChI=1S/C25H21ClN4/c26-24-10-9-21(13-23(24)18-5-2-1-3-6-18)29-15-22-14-27-17-30(22)16-20-8-4-7-19-11-12-28-25(19)20/h1-14,17,28-29H,15-16H2
InChIKeyXLPYDZWEAWTAEN-UHFFFAOYSA-N
XLogP6.35
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-(1H-indol-7-ylmethyl)imidazol-4-yl]methyl]-3-phenylaniline?
The IUPAC name of 4-chloro-N-[[3-(1H-indol-7-ylmethyl)imidazol-4-yl]methyl]-3-phenylaniline (CID 72544430) is 4-chloro-N-[[3-(1H-indol-7-ylmethyl)imidazol-4-yl]methyl]-3-phenylaniline.
What is the SMILES notation for 4-chloro-N-[[3-(1H-indol-7-ylmethyl)imidazol-4-yl]methyl]-3-phenylaniline?
The canonical SMILES for 4-chloro-N-[[3-(1H-indol-7-ylmethyl)imidazol-4-yl]methyl]-3-phenylaniline is Clc1ccc(NCc2cncn2Cc2cccc3cc[nH]c23)cc1-c1ccccc1.
What is the InChIKey of 4-chloro-N-[[3-(1H-indol-7-ylmethyl)imidazol-4-yl]methyl]-3-phenylaniline?
The InChIKey is XLPYDZWEAWTAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4/c26-24-10-9-21(13-23(24)18-5-2-1-3-6-18)29-15-22-14-27-17-30(22)16-20-8-4-7-19-11-12-28-25(19)20/h1-14,17,28-29H,15-16H2.
What are the key properties of 4-chloro-N-[[3-(1H-indol-7-ylmethyl)imidazol-4-yl]methyl]-3-phenylaniline?
4-chloro-N-[[3-(1H-indol-7-ylmethyl)imidazol-4-yl]methyl]-3-phenylaniline has a molecular weight of 412.92 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-(1H-indol-7-ylmethyl)imidazol-4-yl]methyl]-3-phenylaniline is sourced from PubChem (CID 72544430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).