2-[4-(1H-indol-2-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol

C25H33N3O2 — CID 45176137

IUPAC2-[4-(1H-indol-2-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3cc4ccccc4[nH]3)CC2CCO)c(C)c1C
InChIInChI=1S/C25H33N3O2/c1-18-19(2)25(30-3)9-8-21(18)15-28-12-11-27(17-23(28)10-13-29)16-22-14-20-6-4-5-7-24(20)26-22/h4-9,14,23,26,29H,10-13,15-17H2,1-3H3
InChIKeyDKURQUGGXSRWNA-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.86
Rot. Bonds7

About 2-[4-(1H-indol-2-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol

2-[4-(1H-indol-2-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45176137) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[4-(1H-indol-2-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(1H-indol-2-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45176137
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name2-[4-(1H-indol-2-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3cc4ccccc4[nH]3)CC2CCO)c(C)c1C
InChIInChI=1S/C25H33N3O2/c1-18-19(2)25(30-3)9-8-21(18)15-28-12-11-27(17-23(28)10-13-29)16-22-14-20-6-4-5-7-24(20)26-22/h4-9,14,23,26,29H,10-13,15-17H2,1-3H3
InChIKeyDKURQUGGXSRWNA-UHFFFAOYSA-N
XLogP3.86
TPSA51.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-2-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-(1H-indol-2-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol (CID 45176137) is 2-[4-(1H-indol-2-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-(1H-indol-2-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-(1H-indol-2-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol is COc1ccc(CN2CCN(Cc3cc4ccccc4[nH]3)CC2CCO)c(C)c1C.
What is the InChIKey of 2-[4-(1H-indol-2-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is DKURQUGGXSRWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-18-19(2)25(30-3)9-8-21(18)15-28-12-11-27(17-23(28)10-13-29)16-22-14-20-6-4-5-7-24(20)26-22/h4-9,14,23,26,29H,10-13,15-17H2,1-3H3.
What are the key properties of 2-[4-(1H-indol-2-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol?
2-[4-(1H-indol-2-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 407.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-2-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45176137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).