1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-diol

C25H32ClN3O3 — CID 174379347

IUPAC1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-diol
SMILESCC(C)N1CCN(C(O)C(O)c2c(COc3ccc(Cl)cc3)n(C)c3ccccc23)CC1
InChIInChI=1S/C25H32ClN3O3/c1-17(2)28-12-14-29(15-13-28)25(31)24(30)23-20-6-4-5-7-21(20)27(3)22(23)16-32-19-10-8-18(26)9-11-19/h4-11,17,24-25,30-31H,12-16H2,1-3H3
InChIKeyOGFLSDSKNQHKIG-UHFFFAOYSA-N
MW458.00 g/mol
LogP3.79
Rot. Bonds7

About 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-diol

1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-diol (PubChem CID 174379347) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-diol
PubChem CID174379347
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Name1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-diol
SMILESCC(C)N1CCN(C(O)C(O)c2c(COc3ccc(Cl)cc3)n(C)c3ccccc23)CC1
InChIInChI=1S/C25H32ClN3O3/c1-17(2)28-12-14-29(15-13-28)25(31)24(30)23-20-6-4-5-7-21(20)27(3)22(23)16-32-19-10-8-18(26)9-11-19/h4-11,17,24-25,30-31H,12-16H2,1-3H3
InChIKeyOGFLSDSKNQHKIG-UHFFFAOYSA-N
XLogP3.79
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-diol?
The IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-diol (CID 174379347) is 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-diol.
What is the SMILES notation for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-diol?
The canonical SMILES for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-diol is CC(C)N1CCN(C(O)C(O)c2c(COc3ccc(Cl)cc3)n(C)c3ccccc23)CC1.
What is the InChIKey of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-diol?
The InChIKey is OGFLSDSKNQHKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-17(2)28-12-14-29(15-13-28)25(31)24(30)23-20-6-4-5-7-21(20)27(3)22(23)16-32-19-10-8-18(26)9-11-19/h4-11,17,24-25,30-31H,12-16H2,1-3H3.
What are the key properties of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-diol?
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-diol has a molecular weight of 458.00 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethane-1,2-diol is sourced from PubChem (CID 174379347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).