benzyl 5-[2-[2-(cyclobutylmethyl)-5-methylpyrrolidin-1-yl]ethoxy]-2-methyl-1H-indole-3-carboxylate

C29H36N2O3 — CID 142169856

IUPACbenzyl 5-[2-[2-(cyclobutylmethyl)-5-methylpyrrolidin-1-yl]ethoxy]-2-methyl-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(OCCN3C(C)CCC3CC3CCC3)cc2c1C(=O)OCc1ccccc1
InChIInChI=1S/C29H36N2O3/c1-20-11-12-24(17-22-9-6-10-22)31(20)15-16-33-25-13-14-27-26(18-25)28(21(2)30-27)29(32)34-19-23-7-4-3-5-8-23/h3-5,7-8,13-14,18,20,22,24,30H,6,9-12,15-17,19H2,1-2H3
InChIKeyYSNQJMGDHVZEKF-UHFFFAOYSA-N
MW460.62 g/mol
LogP6.26
Rot. Bonds9

About benzyl 5-[2-[2-(cyclobutylmethyl)-5-methylpyrrolidin-1-yl]ethoxy]-2-methyl-1H-indole-3-carboxylate

benzyl 5-[2-[2-(cyclobutylmethyl)-5-methylpyrrolidin-1-yl]ethoxy]-2-methyl-1H-indole-3-carboxylate (PubChem CID 142169856) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is benzyl 5-[2-[2-(cyclobutylmethyl)-5-methylpyrrolidin-1-yl]ethoxy]-2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[2-[2-(cyclobutylmethyl)-5-methylpyrrolidin-1-yl]ethoxy]-2-methyl-1H-indole-3-carboxylate
PubChem CID142169856
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Namebenzyl 5-[2-[2-(cyclobutylmethyl)-5-methylpyrrolidin-1-yl]ethoxy]-2-methyl-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(OCCN3C(C)CCC3CC3CCC3)cc2c1C(=O)OCc1ccccc1
InChIInChI=1S/C29H36N2O3/c1-20-11-12-24(17-22-9-6-10-22)31(20)15-16-33-25-13-14-27-26(18-25)28(21(2)30-27)29(32)34-19-23-7-4-3-5-8-23/h3-5,7-8,13-14,18,20,22,24,30H,6,9-12,15-17,19H2,1-2H3
InChIKeyYSNQJMGDHVZEKF-UHFFFAOYSA-N
XLogP6.26
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(2,5-dimethylpyrrolidin-1-yl)ethoxy]-2-methyl-1H-indole-3-carboxylic acid
CID 22311785
benzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate
CID 23393880
benzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate
CID 23393884
benzyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate
CID 10110089
benzyl 2-methyl-5-(2-pyrrolidin-1-ylethylamino)-1H-indole-3-carboxylate
CID 10199610
benzyl 2-methyl-5-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate
CID 132566613
2-methyl-5-[2-(3-methylpyrrolidin-1-yl)ethoxy]-1H-indole-3-carboxylic acid
CID 22311946
ethyl 2-methyl-5-(3-piperidin-1-ylpropoxy)-1H-indole-3-carboxylate
CID 127030511
benzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate
CID 10274503
benzyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 50888023
cyclopropylmethyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 54453164
benzyl 2-methyl-6-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate
CID 132566619

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[2-[2-(cyclobutylmethyl)-5-methylpyrrolidin-1-yl]ethoxy]-2-methyl-1H-indole-3-carboxylate?
The IUPAC name of benzyl 5-[2-[2-(cyclobutylmethyl)-5-methylpyrrolidin-1-yl]ethoxy]-2-methyl-1H-indole-3-carboxylate (CID 142169856) is benzyl 5-[2-[2-(cyclobutylmethyl)-5-methylpyrrolidin-1-yl]ethoxy]-2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for benzyl 5-[2-[2-(cyclobutylmethyl)-5-methylpyrrolidin-1-yl]ethoxy]-2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for benzyl 5-[2-[2-(cyclobutylmethyl)-5-methylpyrrolidin-1-yl]ethoxy]-2-methyl-1H-indole-3-carboxylate is Cc1[nH]c2ccc(OCCN3C(C)CCC3CC3CCC3)cc2c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-[2-[2-(cyclobutylmethyl)-5-methylpyrrolidin-1-yl]ethoxy]-2-methyl-1H-indole-3-carboxylate?
The InChIKey is YSNQJMGDHVZEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-20-11-12-24(17-22-9-6-10-22)31(20)15-16-33-25-13-14-27-26(18-25)28(21(2)30-27)29(32)34-19-23-7-4-3-5-8-23/h3-5,7-8,13-14,18,20,22,24,30H,6,9-12,15-17,19H2,1-2H3.
What are the key properties of benzyl 5-[2-[2-(cyclobutylmethyl)-5-methylpyrrolidin-1-yl]ethoxy]-2-methyl-1H-indole-3-carboxylate?
benzyl 5-[2-[2-(cyclobutylmethyl)-5-methylpyrrolidin-1-yl]ethoxy]-2-methyl-1H-indole-3-carboxylate has a molecular weight of 460.62 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[2-[2-(cyclobutylmethyl)-5-methylpyrrolidin-1-yl]ethoxy]-2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 142169856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).