1-[[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole

C44H44N2O3 — CID 10189746

IUPAC1-[[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
SMILESCc1c(-c2ccc(OCc3ccccc3)cc2)n(Cc2ccc(OCCN3CC4CCC3C4)cc2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C44H44N2O3/c1-32-42-27-41(49-31-35-10-6-3-7-11-35)22-23-43(42)46(44(32)37-15-20-40(21-16-37)48-30-34-8-4-2-5-9-34)29-33-13-18-39(19-14-33)47-25-24-45-28-36-12-17-38(45)26-36/h2-11,13-16,18-23,27,36,38H,12,17,24-26,28-31H2,1H3
InChIKeyHLADWAKQJISDRV-UHFFFAOYSA-N
MW648.85 g/mol
LogP9.69
Rot. Bonds13

About 1-[[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole

1-[[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole (PubChem CID 10189746) has the molecular formula C44H44N2O3 and a molecular weight of 648.85 g/mol. Its IUPAC name is 1-[[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole.

Molecular Properties

Compound Name1-[[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
PubChem CID10189746
Molecular FormulaC44H44N2O3
Molecular Weight648.85 g/mol
Exact Mass648.34
IUPAC Name1-[[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
SMILESCc1c(-c2ccc(OCc3ccccc3)cc2)n(Cc2ccc(OCCN3CC4CCC3C4)cc2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C44H44N2O3/c1-32-42-27-41(49-31-35-10-6-3-7-11-35)22-23-43(42)46(44(32)37-15-20-40(21-16-37)48-30-34-8-4-2-5-9-34)29-33-13-18-39(19-14-33)47-25-24-45-28-36-12-17-38(45)26-36/h2-11,13-16,18-23,27,36,38H,12,17,24-26,28-31H2,1H3
InChIKeyHLADWAKQJISDRV-UHFFFAOYSA-N
XLogP9.69
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
CID 10168648
3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
CID 167478800
2-(4-chlorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]-5-phenylmethoxyindole
CID 134335662
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole;(Z)-but-2-enedioic acid
CID 71502610
1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-propan-2-yloxyphenyl)indole
CID 15545816
3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol
CID 20747240
2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.1]heptane
CID 23553311
1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methyl-2-(3-phenylmethoxyphenyl)indole
CID 86756696
2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde
CID 87135433
4-[1-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenol
CID 58899419
ethyl 2-[2-[2-[2-[4-[[2-(4-fluorophenyl)-3-methyl-5-phenylmethoxyindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate
CID 134327355
methyl (2S,3R,4S,5R,6S)-4,5-diacetyl-3-acetyloxy-6-[4-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenoxy]-4,5-dihydroxyoxane-2-carboxylate
CID 86586010

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole?
The IUPAC name of 1-[[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole (CID 10189746) is 1-[[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole.
What is the SMILES notation for 1-[[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole?
The canonical SMILES for 1-[[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole is Cc1c(-c2ccc(OCc3ccccc3)cc2)n(Cc2ccc(OCCN3CC4CCC3C4)cc2)c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 1-[[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole?
The InChIKey is HLADWAKQJISDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2O3/c1-32-42-27-41(49-31-35-10-6-3-7-11-35)22-23-43(42)46(44(32)37-15-20-40(21-16-37)48-30-34-8-4-2-5-9-34)29-33-13-18-39(19-14-33)47-25-24-45-28-36-12-17-38(45)26-36/h2-11,13-16,18-23,27,36,38H,12,17,24-26,28-31H2,1H3.
What are the key properties of 1-[[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole?
1-[[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole has a molecular weight of 648.85 g/mol, XLogP of 9.69, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole is sourced from PubChem (CID 10189746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).