tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butanoate

C32H44N2O4 — CID 158299569

IUPACtert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butanoate
SMILESCOc1ccc(-c2[nH]c3ccc(C4CCN(CCCC(=O)OC(C)(C)C)CC4)cc3c2C(C)C)cc1OC
InChIInChI=1S/C32H44N2O4/c1-21(2)30-25-19-23(22-14-17-34(18-15-22)16-8-9-29(35)38-32(3,4)5)10-12-26(25)33-31(30)24-11-13-27(36-6)28(20-24)37-7/h10-13,19-22,33H,8-9,14-18H2,1-7H3
InChIKeyGMIJXQJBSWMIKK-UHFFFAOYSA-N
MW520.71 g/mol
LogP7.28
Rot. Bonds9

About tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butanoate

tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butanoate (PubChem CID 158299569) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butanoate
PubChem CID158299569
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC Nametert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butanoate
SMILESCOc1ccc(-c2[nH]c3ccc(C4CCN(CCCC(=O)OC(C)(C)C)CC4)cc3c2C(C)C)cc1OC
InChIInChI=1S/C32H44N2O4/c1-21(2)30-25-19-23(22-14-17-34(18-15-22)16-8-9-29(35)38-32(3,4)5)10-12-26(25)33-31(30)24-11-13-27(36-6)28(20-24)37-7/h10-13,19-22,33H,8-9,14-18H2,1-7H3
InChIKeyGMIJXQJBSWMIKK-UHFFFAOYSA-N
XLogP7.28
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanamine
CID 134231010
tert-butyl N-[4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-4-oxobutyl]carbamate
CID 134241024
4-amino-1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butan-1-one
CID 134230298
2-(3,4-dimethoxyphenyl)-5-(1-piperidin-4-ylpiperidin-4-yl)-3-propan-2-yl-1H-indole
CID 134230324
1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 134230336
1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]ethanone
CID 134230510
1-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 134240918
1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]ethanone
CID 134230349
tert-butyl 4-[3-(2,2-difluoroethyl)-2-(3,4-dimethoxyphenyl)-1H-indol-5-yl]piperidine-1-carboxylate
CID 134230568
1-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(3-hydroxypyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134230264
4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-2-one
CID 134230320
2-(3,4-dimethoxyphenyl)-5-[1-[1-(5-methoxypentyl)piperidin-4-yl]piperidin-4-yl]-3-methyl-1H-indole
CID 142283581

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butanoate?
The IUPAC name of tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butanoate (CID 158299569) is tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butanoate.
What is the SMILES notation for tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butanoate?
The canonical SMILES for tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butanoate is COc1ccc(-c2[nH]c3ccc(C4CCN(CCCC(=O)OC(C)(C)C)CC4)cc3c2C(C)C)cc1OC.
What is the InChIKey of tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butanoate?
The InChIKey is GMIJXQJBSWMIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O4/c1-21(2)30-25-19-23(22-14-17-34(18-15-22)16-8-9-29(35)38-32(3,4)5)10-12-26(25)33-31(30)24-11-13-27(36-6)28(20-24)37-7/h10-13,19-22,33H,8-9,14-18H2,1-7H3.
What are the key properties of tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butanoate?
tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butanoate has a molecular weight of 520.71 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]butanoate is sourced from PubChem (CID 158299569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).