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

C38H50N2O7 — CID 153406433

IUPAC1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-methoxyethoxymethoxy)-2-[4-(2-methoxyethoxymethoxy)phenyl]-3-methylindole
SMILESCOCCOCOc1ccc(-c2c(C)c3cc(OCOCCOC)ccc3n2Cc2ccc(OCCN3CCCCCC3)cc2)cc1
InChIInChI=1S/C38H50N2O7/c1-30-36-26-35(47-29-44-25-23-42-3)16-17-37(36)40(38(30)32-10-14-34(15-11-32)46-28-43-24-22-41-2)27-31-8-12-33(13-9-31)45-21-20-39-18-6-4-5-7-19-39/h8-17,26H,4-7,18-25,27-29H2,1-3H3
InChIKeyAFVYEZPKLRFREW-UHFFFAOYSA-N
MW646.82 g/mol
LogP6.92
Rot. Bonds19

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

1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-methoxyethoxymethoxy)-2-[4-(2-methoxyethoxymethoxy)phenyl]-3-methylindole (PubChem CID 153406433) has the molecular formula C38H50N2O7 and a molecular weight of 646.82 g/mol. Its IUPAC name is 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-methoxyethoxymethoxy)-2-[4-(2-methoxyethoxymethoxy)phenyl]-3-methylindole.

Molecular Properties

Compound Name1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-methoxyethoxymethoxy)-2-[4-(2-methoxyethoxymethoxy)phenyl]-3-methylindole
PubChem CID153406433
Molecular FormulaC38H50N2O7
Molecular Weight646.82 g/mol
Exact Mass646.36
IUPAC Name1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-methoxyethoxymethoxy)-2-[4-(2-methoxyethoxymethoxy)phenyl]-3-methylindole
SMILESCOCCOCOc1ccc(-c2c(C)c3cc(OCOCCOC)ccc3n2Cc2ccc(OCCN3CCCCCC3)cc2)cc1
InChIInChI=1S/C38H50N2O7/c1-30-36-26-35(47-29-44-25-23-42-3)16-17-37(36)40(38(30)32-10-14-34(15-11-32)46-28-43-24-22-41-2)27-31-8-12-33(13-9-31)45-21-20-39-18-6-4-5-7-19-39/h8-17,26H,4-7,18-25,27-29H2,1-3H3
InChIKeyAFVYEZPKLRFREW-UHFFFAOYSA-N
XLogP6.92
TPSA72.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.82
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-ethoxyethoxy)-2-[4-(2-ethoxyethoxy)phenyl]-3-methylindole
CID 153406432
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-[1-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenol
CID 58899419
2-(4-hydroxyphenyl)-1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methylindol-5-ol
CID 10299856
2-(2,4-dimethoxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol
CID 10207216

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-methoxyethoxymethoxy)-2-[4-(2-methoxyethoxymethoxy)phenyl]-3-methylindole?
The IUPAC name of 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-methoxyethoxymethoxy)-2-[4-(2-methoxyethoxymethoxy)phenyl]-3-methylindole (CID 153406433) is 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-methoxyethoxymethoxy)-2-[4-(2-methoxyethoxymethoxy)phenyl]-3-methylindole.
What is the SMILES notation for 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-methoxyethoxymethoxy)-2-[4-(2-methoxyethoxymethoxy)phenyl]-3-methylindole?
The canonical SMILES for 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-methoxyethoxymethoxy)-2-[4-(2-methoxyethoxymethoxy)phenyl]-3-methylindole is COCCOCOc1ccc(-c2c(C)c3cc(OCOCCOC)ccc3n2Cc2ccc(OCCN3CCCCCC3)cc2)cc1.
What is the InChIKey of 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-methoxyethoxymethoxy)-2-[4-(2-methoxyethoxymethoxy)phenyl]-3-methylindole?
The InChIKey is AFVYEZPKLRFREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N2O7/c1-30-36-26-35(47-29-44-25-23-42-3)16-17-37(36)40(38(30)32-10-14-34(15-11-32)46-28-43-24-22-41-2)27-31-8-12-33(13-9-31)45-21-20-39-18-6-4-5-7-19-39/h8-17,26H,4-7,18-25,27-29H2,1-3H3.
What are the key properties of 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-methoxyethoxymethoxy)-2-[4-(2-methoxyethoxymethoxy)phenyl]-3-methylindole?
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-methoxyethoxymethoxy)-2-[4-(2-methoxyethoxymethoxy)phenyl]-3-methylindole has a molecular weight of 646.82 g/mol, XLogP of 6.92, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-methoxyethoxymethoxy)-2-[4-(2-methoxyethoxymethoxy)phenyl]-3-methylindole is sourced from PubChem (CID 153406433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).