1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-ethoxyethoxy)-2-[4-(2-ethoxyethoxy)phenyl]-3-methylindole

C38H50N2O5 — CID 153406432

IUPAC1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-ethoxyethoxy)-2-[4-(2-ethoxyethoxy)phenyl]-3-methylindole
SMILESCCOCCOc1ccc(-c2c(C)c3cc(OCCOCC)ccc3n2Cc2ccc(OCCN3CCCCCC3)cc2)cc1
InChIInChI=1S/C38H50N2O5/c1-4-41-24-26-44-34-16-12-32(13-17-34)38-30(3)36-28-35(45-27-25-42-5-2)18-19-37(36)40(38)29-31-10-14-33(15-11-31)43-23-22-39-20-8-6-7-9-21-39/h10-19,28H,4-9,20-27,29H2,1-3H3
InChIKeyMETSSEYEDLWTOI-UHFFFAOYSA-N
MW614.83 g/mol
LogP7.75
Rot. Bonds17

About 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-ethoxyethoxy)-2-[4-(2-ethoxyethoxy)phenyl]-3-methylindole

1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-ethoxyethoxy)-2-[4-(2-ethoxyethoxy)phenyl]-3-methylindole (PubChem CID 153406432) has the molecular formula C38H50N2O5 and a molecular weight of 614.83 g/mol. Its IUPAC name is 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-ethoxyethoxy)-2-[4-(2-ethoxyethoxy)phenyl]-3-methylindole.

Molecular Properties

Compound Name1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-ethoxyethoxy)-2-[4-(2-ethoxyethoxy)phenyl]-3-methylindole
PubChem CID153406432
Molecular FormulaC38H50N2O5
Molecular Weight614.83 g/mol
Exact Mass614.37
IUPAC Name1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-ethoxyethoxy)-2-[4-(2-ethoxyethoxy)phenyl]-3-methylindole
SMILESCCOCCOc1ccc(-c2c(C)c3cc(OCCOCC)ccc3n2Cc2ccc(OCCN3CCCCCC3)cc2)cc1
InChIInChI=1S/C38H50N2O5/c1-4-41-24-26-44-34-16-12-32(13-17-34)38-30(3)36-28-35(45-27-25-42-5-2)18-19-37(36)40(38)29-31-10-14-33(15-11-31)43-23-22-39-20-8-6-7-9-21-39/h10-19,28H,4-9,20-27,29H2,1-3H3
InChIKeyMETSSEYEDLWTOI-UHFFFAOYSA-N
XLogP7.75
TPSA54.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.83
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-methoxyethoxymethoxy)-2-[4-(2-methoxyethoxymethoxy)phenyl]-3-methylindole
CID 153406433
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(4-methoxyphenyl)-3-methylindole;hydrochloride
CID 10302204
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-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol;propanedioic acid
CID 25207257
3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)indole
CID 91000508
4-[4-[3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenyl]phenol
CID 174448613
2-(4-hydroxy-3-methoxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol;hydrochloride
CID 10301731
3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol
CID 20747240
1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
CID 10168648
4-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methyl]indol-5-yl]phenol
CID 174448619
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(3-fluoro-4-phenylmethoxyphenyl)-3-methylindole
CID 90967728
4-[1-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenol
CID 58899419

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-ethoxyethoxy)-2-[4-(2-ethoxyethoxy)phenyl]-3-methylindole?
The IUPAC name of 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-ethoxyethoxy)-2-[4-(2-ethoxyethoxy)phenyl]-3-methylindole (CID 153406432) is 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-ethoxyethoxy)-2-[4-(2-ethoxyethoxy)phenyl]-3-methylindole.
What is the SMILES notation for 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-ethoxyethoxy)-2-[4-(2-ethoxyethoxy)phenyl]-3-methylindole?
The canonical SMILES for 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-ethoxyethoxy)-2-[4-(2-ethoxyethoxy)phenyl]-3-methylindole is CCOCCOc1ccc(-c2c(C)c3cc(OCCOCC)ccc3n2Cc2ccc(OCCN3CCCCCC3)cc2)cc1.
What is the InChIKey of 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-ethoxyethoxy)-2-[4-(2-ethoxyethoxy)phenyl]-3-methylindole?
The InChIKey is METSSEYEDLWTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N2O5/c1-4-41-24-26-44-34-16-12-32(13-17-34)38-30(3)36-28-35(45-27-25-42-5-2)18-19-37(36)40(38)29-31-10-14-33(15-11-31)43-23-22-39-20-8-6-7-9-21-39/h10-19,28H,4-9,20-27,29H2,1-3H3.
What are the key properties of 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-ethoxyethoxy)-2-[4-(2-ethoxyethoxy)phenyl]-3-methylindole?
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-ethoxyethoxy)-2-[4-(2-ethoxyethoxy)phenyl]-3-methylindole has a molecular weight of 614.83 g/mol, XLogP of 7.75, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-ethoxyethoxy)-2-[4-(2-ethoxyethoxy)phenyl]-3-methylindole is sourced from PubChem (CID 153406432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).