3-[3-[4-[(4-methoxyphenyl)-phenylmethyl]piperazine-1,4-diium-1-yl]propyl]-1H-indole

C29H35N3O+2 — CID 3253478

IUPAC3-[3-[4-[(4-methoxyphenyl)-phenylmethyl]piperazine-1,4-diium-1-yl]propyl]-1H-indole
SMILESCOc1ccc(C(c2ccccc2)[NH+]2CC[NH+](CCCc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C29H33N3O/c1-33-26-15-13-24(14-16-26)29(23-8-3-2-4-9-23)32-20-18-31(19-21-32)17-7-10-25-22-30-28-12-6-5-11-27(25)28/h2-6,8-9,11-16,22,29-30H,7,10,17-21H2,1H3/p+2
InChIKeyGLTTWGVHQURKCX-UHFFFAOYSA-P
MW441.62 g/mol
LogP2.68
Rot. Bonds8

About 3-[3-[4-[(4-methoxyphenyl)-phenylmethyl]piperazine-1,4-diium-1-yl]propyl]-1H-indole

3-[3-[4-[(4-methoxyphenyl)-phenylmethyl]piperazine-1,4-diium-1-yl]propyl]-1H-indole (PubChem CID 3253478) has the molecular formula C29H35N3O+2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 3-[3-[4-[(4-methoxyphenyl)-phenylmethyl]piperazine-1,4-diium-1-yl]propyl]-1H-indole.

Molecular Properties

Compound Name3-[3-[4-[(4-methoxyphenyl)-phenylmethyl]piperazine-1,4-diium-1-yl]propyl]-1H-indole
PubChem CID3253478
Molecular FormulaC29H35N3O+2
Molecular Weight441.62 g/mol
Exact Mass441.28
IUPAC Name3-[3-[4-[(4-methoxyphenyl)-phenylmethyl]piperazine-1,4-diium-1-yl]propyl]-1H-indole
SMILESCOc1ccc(C(c2ccccc2)[NH+]2CC[NH+](CCCc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C29H33N3O/c1-33-26-15-13-24(14-16-26)29(23-8-3-2-4-9-23)32-20-18-31(19-21-32)17-7-10-25-22-30-28-12-6-5-11-27(25)28/h2-6,8-9,11-16,22,29-30H,7,10,17-21H2,1H3/p+2
InChIKeyGLTTWGVHQURKCX-UHFFFAOYSA-P
XLogP2.68
TPSA33.90 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze 3-[3-[4-[(4-methoxyphenyl)-phenylmethyl]piperazine-1,4-diium-1-yl]propyl]-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1H-indol-3-yl)-1-[4-[(R)-(4-methoxyphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one
CID 6989848
3-[3-[4-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole
CID 6990058
3-(1H-indol-3-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]propanamide
CID 7872799
3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one
CID 6990165
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
3-[(S)-(4-methoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-1H-indole
CID 6922720
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-N-methylpropan-1-amine
CID 58088410
3-[bis(4-methoxyphenyl)methyl]-1H-indole
CID 4102319
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 43003309
1-[3-(1H-indol-3-yl)propyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111753330
N-benzhydryl-2-(1H-indol-3-yl)ethanamine
CID 101231581
3-heptyl-1H-indole
CID 15360907

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(4-methoxyphenyl)-phenylmethyl]piperazine-1,4-diium-1-yl]propyl]-1H-indole?
The IUPAC name of 3-[3-[4-[(4-methoxyphenyl)-phenylmethyl]piperazine-1,4-diium-1-yl]propyl]-1H-indole (CID 3253478) is 3-[3-[4-[(4-methoxyphenyl)-phenylmethyl]piperazine-1,4-diium-1-yl]propyl]-1H-indole.
What is the SMILES notation for 3-[3-[4-[(4-methoxyphenyl)-phenylmethyl]piperazine-1,4-diium-1-yl]propyl]-1H-indole?
The canonical SMILES for 3-[3-[4-[(4-methoxyphenyl)-phenylmethyl]piperazine-1,4-diium-1-yl]propyl]-1H-indole is COc1ccc(C(c2ccccc2)[NH+]2CC[NH+](CCCc3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 3-[3-[4-[(4-methoxyphenyl)-phenylmethyl]piperazine-1,4-diium-1-yl]propyl]-1H-indole?
The InChIKey is GLTTWGVHQURKCX-UHFFFAOYSA-P. The full InChI is InChI=1S/C29H33N3O/c1-33-26-15-13-24(14-16-26)29(23-8-3-2-4-9-23)32-20-18-31(19-21-32)17-7-10-25-22-30-28-12-6-5-11-27(25)28/h2-6,8-9,11-16,22,29-30H,7,10,17-21H2,1H3/p+2.
What are the key properties of 3-[3-[4-[(4-methoxyphenyl)-phenylmethyl]piperazine-1,4-diium-1-yl]propyl]-1H-indole?
3-[3-[4-[(4-methoxyphenyl)-phenylmethyl]piperazine-1,4-diium-1-yl]propyl]-1H-indole has a molecular weight of 441.62 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(4-methoxyphenyl)-phenylmethyl]piperazine-1,4-diium-1-yl]propyl]-1H-indole is sourced from PubChem (CID 3253478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).