1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole

C44H46N2O4 — CID 10168648

IUPAC1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
SMILESCOC1CCCN(CCOc2ccc(Cn3c(-c4ccc(OCc5ccccc5)cc4)c(C)c4cc(OCc5ccccc5)ccc43)cc2)C1
InChIInChI=1S/C44H46N2O4/c1-33-42-28-40(50-32-36-12-7-4-8-13-36)23-24-43(42)46(44(33)37-17-21-39(22-18-37)49-31-35-10-5-3-6-11-35)29-34-15-19-38(20-16-34)48-27-26-45-25-9-14-41(30-45)47-2/h3-8,10-13,15-24,28,41H,9,14,25-27,29-32H2,1-2H3
InChIKeyVNOZRGSWMSGVDM-UHFFFAOYSA-N
MW666.86 g/mol
LogP9.31
Rot. Bonds14

About 1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole

1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole (PubChem CID 10168648) has the molecular formula C44H46N2O4 and a molecular weight of 666.86 g/mol. Its IUPAC name is 1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole.

Molecular Properties

Compound Name1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
PubChem CID10168648
Molecular FormulaC44H46N2O4
Molecular Weight666.86 g/mol
Exact Mass666.35
IUPAC Name1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
SMILESCOC1CCCN(CCOc2ccc(Cn3c(-c4ccc(OCc5ccccc5)cc4)c(C)c4cc(OCc5ccccc5)ccc43)cc2)C1
InChIInChI=1S/C44H46N2O4/c1-33-42-28-40(50-32-36-12-7-4-8-13-36)23-24-43(42)46(44(33)37-17-21-39(22-18-37)49-31-35-10-5-3-6-11-35)29-34-15-19-38(20-16-34)48-27-26-45-25-9-14-41(30-45)47-2/h3-8,10-13,15-24,28,41H,9,14,25-27,29-32H2,1-2H3
InChIKeyVNOZRGSWMSGVDM-UHFFFAOYSA-N
XLogP9.31
TPSA45.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.86
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole?
The IUPAC name of 1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole (CID 10168648) is 1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole.
What is the SMILES notation for 1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole?
The canonical SMILES for 1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole is COC1CCCN(CCOc2ccc(Cn3c(-c4ccc(OCc5ccccc5)cc4)c(C)c4cc(OCc5ccccc5)ccc43)cc2)C1.
What is the InChIKey of 1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole?
The InChIKey is VNOZRGSWMSGVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N2O4/c1-33-42-28-40(50-32-36-12-7-4-8-13-36)23-24-43(42)46(44(33)37-17-21-39(22-18-37)49-31-35-10-5-3-6-11-35)29-34-15-19-38(20-16-34)48-27-26-45-25-9-14-41(30-45)47-2/h3-8,10-13,15-24,28,41H,9,14,25-27,29-32H2,1-2H3.
What are the key properties of 1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole?
1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole has a molecular weight of 666.86 g/mol, XLogP of 9.31, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole is sourced from PubChem (CID 10168648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).