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

C29H32N3O2+ — CID 6989848

IUPAC3-(1H-indol-3-yl)-1-[4-[(R)-(4-methoxyphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one
SMILESCOc1ccc([C@@H](c2ccccc2)[NH+]2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C29H31N3O2/c1-34-25-14-11-23(12-15-25)29(22-7-3-2-4-8-22)32-19-17-31(18-20-32)28(33)16-13-24-21-30-27-10-6-5-9-26(24)27/h2-12,14-15,21,29-30H,13,16-20H2,1H3/p+1/t29-/m1/s1
InChIKeyAHDSBWJVBJPSEQ-GDLZYMKVSA-O
MW454.59 g/mol
LogP3.63
Rot. Bonds7

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

3-(1H-indol-3-yl)-1-[4-[(R)-(4-methoxyphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one (PubChem CID 6989848) has the molecular formula C29H32N3O2+ and a molecular weight of 454.59 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-1-[4-[(R)-(4-methoxyphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-1-[4-[(R)-(4-methoxyphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one
PubChem CID6989848
Molecular FormulaC29H32N3O2+
Molecular Weight454.59 g/mol
Exact Mass454.25
IUPAC Name3-(1H-indol-3-yl)-1-[4-[(R)-(4-methoxyphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one
SMILESCOc1ccc([C@@H](c2ccccc2)[NH+]2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C29H31N3O2/c1-34-25-14-11-23(12-15-25)29(22-7-3-2-4-8-22)32-19-17-31(18-20-32)28(33)16-13-24-21-30-27-10-6-5-9-26(24)27/h2-12,14-15,21,29-30H,13,16-20H2,1H3/p+1/t29-/m1/s1
InChIKeyAHDSBWJVBJPSEQ-GDLZYMKVSA-O
XLogP3.63
TPSA49.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one
CID 6990165
3-[3-[4-[(4-methoxyphenyl)-phenylmethyl]piperazine-1,4-diium-1-yl]propyl]-1H-indole
CID 3253478
3-(1H-indol-3-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]propanamide
CID 7872799
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 26419309
1-[3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 156606265
ethyl (3R)-3-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-3-phenylpropanoate
CID 51957752
2-[2-(1H-indol-3-yl)ethylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 109002314
3-(1H-indol-3-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 64598046
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 43003309
3-[3-[4-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propyl]-1H-indole
CID 6990058
3-(1H-indol-3-yl)-1-[(2R)-2-[6-(4-methoxyphenyl)-2-pyridinyl]morpholin-4-yl]propan-1-one
CID 129457912
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 18115926

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-1-[4-[(R)-(4-methoxyphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one?
The IUPAC name of 3-(1H-indol-3-yl)-1-[4-[(R)-(4-methoxyphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one (CID 6989848) is 3-(1H-indol-3-yl)-1-[4-[(R)-(4-methoxyphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one.
What is the SMILES notation for 3-(1H-indol-3-yl)-1-[4-[(R)-(4-methoxyphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one?
The canonical SMILES for 3-(1H-indol-3-yl)-1-[4-[(R)-(4-methoxyphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one is COc1ccc([C@@H](c2ccccc2)[NH+]2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 3-(1H-indol-3-yl)-1-[4-[(R)-(4-methoxyphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one?
The InChIKey is AHDSBWJVBJPSEQ-GDLZYMKVSA-O. The full InChI is InChI=1S/C29H31N3O2/c1-34-25-14-11-23(12-15-25)29(22-7-3-2-4-8-22)32-19-17-31(18-20-32)28(33)16-13-24-21-30-27-10-6-5-9-26(24)27/h2-12,14-15,21,29-30H,13,16-20H2,1H3/p+1/t29-/m1/s1.
What are the key properties of 3-(1H-indol-3-yl)-1-[4-[(R)-(4-methoxyphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one?
3-(1H-indol-3-yl)-1-[4-[(R)-(4-methoxyphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one has a molecular weight of 454.59 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-1-[4-[(R)-(4-methoxyphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one is sourced from PubChem (CID 6989848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).