3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one

C29H32N3O+ — CID 6990165

IUPAC3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one
SMILESCc1ccc([C@H](c2ccccc2)[NH+]2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C29H31N3O/c1-22-11-13-24(14-12-22)29(23-7-3-2-4-8-23)32-19-17-31(18-20-32)28(33)16-15-25-21-30-27-10-6-5-9-26(25)27/h2-14,21,29-30H,15-20H2,1H3/p+1/t29-/m0/s1
InChIKeyGMTITNFRUQRUIS-LJAQVGFWSA-O
MW438.60 g/mol
LogP3.93
Rot. Bonds6

About 3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one

3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one (PubChem CID 6990165) has the molecular formula C29H32N3O+ and a molecular weight of 438.60 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one
PubChem CID6990165
Molecular FormulaC29H32N3O+
Molecular Weight438.60 g/mol
Exact Mass438.25
IUPAC Name3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one
SMILESCc1ccc([C@H](c2ccccc2)[NH+]2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C29H31N3O/c1-22-11-13-24(14-12-22)29(23-7-3-2-4-8-23)32-19-17-31(18-20-32)28(33)16-15-25-21-30-27-10-6-5-9-26(25)27/h2-14,21,29-30H,15-20H2,1H3/p+1/t29-/m0/s1
InChIKeyGMTITNFRUQRUIS-LJAQVGFWSA-O
XLogP3.93
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one 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
ethyl (3R)-3-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-3-phenylpropanoate
CID 51957752
3-(1H-indol-3-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 2524334
1-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 115969994
1-[3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide
CID 17408046
1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one
CID 7348933
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
1-[3-(1H-indol-3-yl)propanoyl]-N-methylpiperidine-4-carboxamide
CID 30888669
1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 97017418
1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 42534114
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 103900607
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 26757113

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one?
The IUPAC name of 3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one (CID 6990165) is 3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one.
What is the SMILES notation for 3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one?
The canonical SMILES for 3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one is Cc1ccc([C@H](c2ccccc2)[NH+]2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one?
The InChIKey is GMTITNFRUQRUIS-LJAQVGFWSA-O. The full InChI is InChI=1S/C29H31N3O/c1-22-11-13-24(14-12-22)29(23-7-3-2-4-8-23)32-19-17-31(18-20-32)28(33)16-15-25-21-30-27-10-6-5-9-26(25)27/h2-14,21,29-30H,15-20H2,1H3/p+1/t29-/m0/s1.
What are the key properties of 3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one?
3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one has a molecular weight of 438.60 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one is sourced from PubChem (CID 6990165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).