3-[2-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbaldehyde

C31H35N3O2 — CID 118666879

IUPAC3-[2-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(CCN2CCN(C=O)CC2c2ccccc2Cc2ccc3[nH]c(C)c(C)c3c2)cc1
InChIInChI=1S/C31H35N3O2/c1-22-23(2)32-30-13-10-25(19-29(22)30)18-26-6-4-5-7-28(26)31-20-33(21-35)16-17-34(31)15-14-24-8-11-27(36-3)12-9-24/h4-13,19,21,31-32H,14-18,20H2,1-3H3
InChIKeyYRISISQBRGKXOU-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.44
Rot. Bonds8

About 3-[2-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbaldehyde

3-[2-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbaldehyde (PubChem CID 118666879) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 3-[2-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name3-[2-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbaldehyde
PubChem CID118666879
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name3-[2-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(CCN2CCN(C=O)CC2c2ccccc2Cc2ccc3[nH]c(C)c(C)c3c2)cc1
InChIInChI=1S/C31H35N3O2/c1-22-23(2)32-30-13-10-25(19-29(22)30)18-26-6-4-5-7-28(26)31-20-33(21-35)16-17-34(31)15-14-24-8-11-27(36-3)12-9-24/h4-13,19,21,31-32H,14-18,20H2,1-3H3
InChIKeyYRISISQBRGKXOU-UHFFFAOYSA-N
XLogP5.44
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-2-oxoethyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide
CID 124969174
[4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(6-methoxynaphthalen-2-yl)ethyl]piperazin-1-yl]methanone
CID 118666898
2-(4-methoxyphenyl)-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 110658153
(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
CID 129187000
3-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 118096519
5-methoxy-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]-1H-indole;hydrochloride
CID 21313363
[4-[(2,3-dimethyl-1H-indol-5-yl)oxy]phenyl] formate
CID 129175808
methyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate
CID 116996350
2-[(2,3-dimethyl-1H-indol-5-yl)oxy]-6-methoxyquinazoline
CID 54017796
2-(4-methoxyphenyl)-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087303
1-[2-(4-methoxyphenyl)ethyl]-2-methylpiperidin-4-one
CID 54975474
1-[2-(4-methoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370835

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbaldehyde?
The IUPAC name of 3-[2-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbaldehyde (CID 118666879) is 3-[2-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 3-[2-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbaldehyde?
The canonical SMILES for 3-[2-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbaldehyde is COc1ccc(CCN2CCN(C=O)CC2c2ccccc2Cc2ccc3[nH]c(C)c(C)c3c2)cc1.
What is the InChIKey of 3-[2-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbaldehyde?
The InChIKey is YRISISQBRGKXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-22-23(2)32-30-13-10-25(19-29(22)30)18-26-6-4-5-7-28(26)31-20-33(21-35)16-17-34(31)15-14-24-8-11-27(36-3)12-9-24/h4-13,19,21,31-32H,14-18,20H2,1-3H3.
What are the key properties of 3-[2-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbaldehyde?
3-[2-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbaldehyde has a molecular weight of 481.64 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 118666879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).