1-(azepan-1-yl)-2-[4-[[3,5-dimethyl-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]ethanone

C38H40N2O3 — CID 70808877

IUPAC1-(azepan-1-yl)-2-[4-[[3,5-dimethyl-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]ethanone
SMILESCc1ccc2c(c1)c(C)c(-c1ccc(OCc3ccccc3)cc1)n2Cc1ccc(OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C38H40N2O3/c1-28-12-21-36-35(24-28)29(2)38(32-15-19-34(20-16-32)42-26-31-10-6-5-7-11-31)40(36)25-30-13-17-33(18-14-30)43-27-37(41)39-22-8-3-4-9-23-39/h5-7,10-21,24H,3-4,8-9,22-23,25-27H2,1-2H3
InChIKeyGIALEFABUHNIHW-UHFFFAOYSA-N
MW572.75 g/mol
LogP8.33
Rot. Bonds9

About 1-(azepan-1-yl)-2-[4-[[3,5-dimethyl-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]ethanone

1-(azepan-1-yl)-2-[4-[[3,5-dimethyl-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]ethanone (PubChem CID 70808877) has the molecular formula C38H40N2O3 and a molecular weight of 572.75 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-[[3,5-dimethyl-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-[[3,5-dimethyl-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]ethanone
PubChem CID70808877
Molecular FormulaC38H40N2O3
Molecular Weight572.75 g/mol
Exact Mass572.30
IUPAC Name1-(azepan-1-yl)-2-[4-[[3,5-dimethyl-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]ethanone
SMILESCc1ccc2c(c1)c(C)c(-c1ccc(OCc3ccccc3)cc1)n2Cc1ccc(OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C38H40N2O3/c1-28-12-21-36-35(24-28)29(2)38(32-15-19-34(20-16-32)42-26-31-10-6-5-7-11-31)40(36)25-30-13-17-33(18-14-30)43-27-37(41)39-22-8-3-4-9-23-39/h5-7,10-21,24H,3-4,8-9,22-23,25-27H2,1-2H3
InChIKeyGIALEFABUHNIHW-UHFFFAOYSA-N
XLogP8.33
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(azepan-1-yl)-2-[4-[[3,5-dimethyl-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]ethanone with MolForge

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Related Compounds

ethane;ethyl 2-[4-[(3,5-dimethyl-2-phenylindol-1-yl)methyl]phenoxy]acetate
CID 90738888
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole;(Z)-but-2-enedioic acid
CID 71502610
3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol
CID 20747240
2-(4-chlorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]-5-phenylmethoxyindole
CID 134335662
2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde
CID 87135433
ethyl 2-[2-[2-[2-[4-[[2-(4-fluorophenyl)-3-methyl-5-phenylmethoxyindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate
CID 134327355
N-ethyl-2-[4-[[2-(4-methoxyphenyl)-3-methyl-5-phenylmethoxyindol-1-yl]methyl]phenyl]acetamide
CID 139336695
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol;propanedioic acid
CID 25207257
3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
CID 167478800
4-[1-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenol
CID 58899419
1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
CID 10168648
ethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate
CID 54419601

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-[[3,5-dimethyl-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-[[3,5-dimethyl-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]ethanone (CID 70808877) is 1-(azepan-1-yl)-2-[4-[[3,5-dimethyl-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-[[3,5-dimethyl-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-[[3,5-dimethyl-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]ethanone is Cc1ccc2c(c1)c(C)c(-c1ccc(OCc3ccccc3)cc1)n2Cc1ccc(OCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-[[3,5-dimethyl-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]ethanone?
The InChIKey is GIALEFABUHNIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O3/c1-28-12-21-36-35(24-28)29(2)38(32-15-19-34(20-16-32)42-26-31-10-6-5-7-11-31)40(36)25-30-13-17-33(18-14-30)43-27-37(41)39-22-8-3-4-9-23-39/h5-7,10-21,24H,3-4,8-9,22-23,25-27H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-[[3,5-dimethyl-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]ethanone?
1-(azepan-1-yl)-2-[4-[[3,5-dimethyl-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]ethanone has a molecular weight of 572.75 g/mol, XLogP of 8.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-[[3,5-dimethyl-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]ethanone is sourced from PubChem (CID 70808877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).