3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1H-pyrazol-4-yl)indol-1-yl]propan-1-amine

C26H31ClN6 — CID 129185791

IUPAC3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1H-pyrazol-4-yl)indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2cn[nH]c2)c2cc(CN3CCN(Cc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C26H31ClN6/c27-25-5-2-1-4-21(25)18-32-12-10-31(11-13-32)17-20-6-7-26-23(14-20)24(22-15-29-30-16-22)19-33(26)9-3-8-28/h1-2,4-7,14-16,19H,3,8-13,17-18,28H2,(H,29,30)
InChIKeyPUFZGBKMLWTZGW-UHFFFAOYSA-N
MW463.03 g/mol
LogP4.35
Rot. Bonds8

About 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1H-pyrazol-4-yl)indol-1-yl]propan-1-amine

3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1H-pyrazol-4-yl)indol-1-yl]propan-1-amine (PubChem CID 129185791) has the molecular formula C26H31ClN6 and a molecular weight of 463.03 g/mol. Its IUPAC name is 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1H-pyrazol-4-yl)indol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1H-pyrazol-4-yl)indol-1-yl]propan-1-amine
PubChem CID129185791
Molecular FormulaC26H31ClN6
Molecular Weight463.03 g/mol
Exact Mass462.23
IUPAC Name3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1H-pyrazol-4-yl)indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2cn[nH]c2)c2cc(CN3CCN(Cc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C26H31ClN6/c27-25-5-2-1-4-21(25)18-32-12-10-31(11-13-32)17-20-6-7-26-23(14-20)24(22-15-29-30-16-22)19-33(26)9-3-8-28/h1-2,4-7,14-16,19H,3,8-13,17-18,28H2,(H,29,30)
InChIKeyPUFZGBKMLWTZGW-UHFFFAOYSA-N
XLogP4.35
TPSA66.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.03
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1H-pyrazol-4-yl)indol-1-yl]propan-1-amine?
The IUPAC name of 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1H-pyrazol-4-yl)indol-1-yl]propan-1-amine (CID 129185791) is 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1H-pyrazol-4-yl)indol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1H-pyrazol-4-yl)indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1H-pyrazol-4-yl)indol-1-yl]propan-1-amine is NCCCn1cc(-c2cn[nH]c2)c2cc(CN3CCN(Cc4ccccc4Cl)CC3)ccc21.
What is the InChIKey of 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1H-pyrazol-4-yl)indol-1-yl]propan-1-amine?
The InChIKey is PUFZGBKMLWTZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6/c27-25-5-2-1-4-21(25)18-32-12-10-31(11-13-32)17-20-6-7-26-23(14-20)24(22-15-29-30-16-22)19-33(26)9-3-8-28/h1-2,4-7,14-16,19H,3,8-13,17-18,28H2,(H,29,30).
What are the key properties of 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1H-pyrazol-4-yl)indol-1-yl]propan-1-amine?
3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1H-pyrazol-4-yl)indol-1-yl]propan-1-amine has a molecular weight of 463.03 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1H-pyrazol-4-yl)indol-1-yl]propan-1-amine is sourced from PubChem (CID 129185791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).