1-(2-bromophenyl)ethyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate

C25H29BrN2O2 — CID 22311954

IUPAC1-(2-bromophenyl)ethyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(CCN3CCCCC3)cc2c1C(=O)OC(C)c1ccccc1Br
InChIInChI=1S/C25H29BrN2O2/c1-17-24(25(29)30-18(2)20-8-4-5-9-22(20)26)21-16-19(10-11-23(21)27-17)12-15-28-13-6-3-7-14-28/h4-5,8-11,16,18,27H,3,6-7,12-15H2,1-2H3
InChIKeyGNRIFHPZJVJPDW-UHFFFAOYSA-N
MW469.42 g/mol
LogP6.19
Rot. Bonds6

About 1-(2-bromophenyl)ethyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate

1-(2-bromophenyl)ethyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate (PubChem CID 22311954) has the molecular formula C25H29BrN2O2 and a molecular weight of 469.42 g/mol. Its IUPAC name is 1-(2-bromophenyl)ethyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate.

Molecular Properties

Compound Name1-(2-bromophenyl)ethyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate
PubChem CID22311954
Molecular FormulaC25H29BrN2O2
Molecular Weight469.42 g/mol
Exact Mass468.14
IUPAC Name1-(2-bromophenyl)ethyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(CCN3CCCCC3)cc2c1C(=O)OC(C)c1ccccc1Br
InChIInChI=1S/C25H29BrN2O2/c1-17-24(25(29)30-18(2)20-8-4-5-9-22(20)26)21-16-19(10-11-23(21)27-17)12-15-28-13-6-3-7-14-28/h4-5,8-11,16,18,27H,3,6-7,12-15H2,1-2H3
InChIKeyGNRIFHPZJVJPDW-UHFFFAOYSA-N
XLogP6.19
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.42
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dichlorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate
CID 23393747
benzyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate
CID 10110089
1-(3,4-dichlorophenyl)ethyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate
CID 23393770
2,3-dihydro-1H-inden-1-yl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate
CID 22311878
benzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate
CID 10274503
1-(4-fluorophenyl)ethyl 2-methyl-5-propyl-1H-indole-3-carboxylate
CID 23393786
benzyl 2-methyl-5-(2-pyrrolidin-1-ylethylamino)-1H-indole-3-carboxylate
CID 10199610
ethyl 2-methyl-5-(3-piperidin-1-ylpropoxy)-1H-indole-3-carboxylate
CID 127030511
1-(4-tert-butylphenyl)ethyl 5-[2-(diethylamino)ethyl]-2-methyl-1H-indole-3-carboxylate
CID 10296631
5-(2-cyclohexylethyl)-2-methyl-1H-indole-3-carboxylic acid
CID 22311889
1-[2-(3-methyl-4-propan-2-ylphenyl)ethyl]piperidine
CID 177291992
[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1H-indol-3-yl)methanone
CID 129186980

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)ethyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate?
The IUPAC name of 1-(2-bromophenyl)ethyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate (CID 22311954) is 1-(2-bromophenyl)ethyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate.
What is the SMILES notation for 1-(2-bromophenyl)ethyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate?
The canonical SMILES for 1-(2-bromophenyl)ethyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate is Cc1[nH]c2ccc(CCN3CCCCC3)cc2c1C(=O)OC(C)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)ethyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate?
The InChIKey is GNRIFHPZJVJPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O2/c1-17-24(25(29)30-18(2)20-8-4-5-9-22(20)26)21-16-19(10-11-23(21)27-17)12-15-28-13-6-3-7-14-28/h4-5,8-11,16,18,27H,3,6-7,12-15H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)ethyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate?
1-(2-bromophenyl)ethyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate has a molecular weight of 469.42 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)ethyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate is sourced from PubChem (CID 22311954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).