2-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-2,3-dihydro-1H-indole

C23H29BrN2O — CID 23029450

IUPAC2-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-2,3-dihydro-1H-indole
SMILESCOc1ccc(Br)c(CC2CCN(CCC3Cc4ccccc4N3)CC2)c1
InChIInChI=1S/C23H29BrN2O/c1-27-21-6-7-22(24)19(16-21)14-17-8-11-26(12-9-17)13-10-20-15-18-4-2-3-5-23(18)25-20/h2-7,16-17,20,25H,8-15H2,1H3
InChIKeyLYGUKBOFYSBURI-UHFFFAOYSA-N
MW429.40 g/mol
LogP5.14
Rot. Bonds6

About 2-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-2,3-dihydro-1H-indole

2-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-2,3-dihydro-1H-indole (PubChem CID 23029450) has the molecular formula C23H29BrN2O and a molecular weight of 429.40 g/mol. Its IUPAC name is 2-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name2-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-2,3-dihydro-1H-indole
PubChem CID23029450
Molecular FormulaC23H29BrN2O
Molecular Weight429.40 g/mol
Exact Mass428.15
IUPAC Name2-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-2,3-dihydro-1H-indole
SMILESCOc1ccc(Br)c(CC2CCN(CCC3Cc4ccccc4N3)CC2)c1
InChIInChI=1S/C23H29BrN2O/c1-27-21-6-7-22(24)19(16-21)14-17-8-11-26(12-9-17)13-10-20-15-18-4-2-3-5-23(18)25-20/h2-7,16-17,20,25H,8-15H2,1H3
InChIKeyLYGUKBOFYSBURI-UHFFFAOYSA-N
XLogP5.14
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-2,3-dihydro-1H-indole?
The IUPAC name of 2-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-2,3-dihydro-1H-indole (CID 23029450) is 2-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-2,3-dihydro-1H-indole.
What is the SMILES notation for 2-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-2,3-dihydro-1H-indole?
The canonical SMILES for 2-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-2,3-dihydro-1H-indole is COc1ccc(Br)c(CC2CCN(CCC3Cc4ccccc4N3)CC2)c1.
What is the InChIKey of 2-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-2,3-dihydro-1H-indole?
The InChIKey is LYGUKBOFYSBURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O/c1-27-21-6-7-22(24)19(16-21)14-17-8-11-26(12-9-17)13-10-20-15-18-4-2-3-5-23(18)25-20/h2-7,16-17,20,25H,8-15H2,1H3.
What are the key properties of 2-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-2,3-dihydro-1H-indole?
2-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-2,3-dihydro-1H-indole has a molecular weight of 429.40 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]-2,3-dihydro-1H-indole is sourced from PubChem (CID 23029450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).