1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(3-fluoro-4-phenylmethoxyphenyl)-3-methylindole

C37H39FN2O2 — CID 90967728

IUPAC1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(3-fluoro-4-phenylmethoxyphenyl)-3-methylindole
SMILESCc1c(-c2ccc(OCc3ccccc3)c(F)c2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccccc12
InChIInChI=1S/C37H39FN2O2/c1-28-33-13-7-8-14-35(33)40(26-29-15-18-32(19-16-29)41-24-23-39-21-9-2-3-10-22-39)37(28)31-17-20-36(34(38)25-31)42-27-30-11-5-4-6-12-30/h4-8,11-20,25H,2-3,9-10,21-24,26-27H2,1H3
InChIKeyZTQYUERLVBZBHM-UHFFFAOYSA-N
MW562.73 g/mol
LogP8.64
Rot. Bonds10

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

1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(3-fluoro-4-phenylmethoxyphenyl)-3-methylindole (PubChem CID 90967728) has the molecular formula C37H39FN2O2 and a molecular weight of 562.73 g/mol. Its IUPAC name is 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(3-fluoro-4-phenylmethoxyphenyl)-3-methylindole.

Molecular Properties

Compound Name1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(3-fluoro-4-phenylmethoxyphenyl)-3-methylindole
PubChem CID90967728
Molecular FormulaC37H39FN2O2
Molecular Weight562.73 g/mol
Exact Mass562.30
IUPAC Name1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(3-fluoro-4-phenylmethoxyphenyl)-3-methylindole
SMILESCc1c(-c2ccc(OCc3ccccc3)c(F)c2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccccc12
InChIInChI=1S/C37H39FN2O2/c1-28-33-13-7-8-14-35(33)40(26-29-15-18-32(19-16-29)41-24-23-39-21-9-2-3-10-22-39)37(28)31-17-20-36(34(38)25-31)42-27-30-11-5-4-6-12-30/h4-8,11-20,25H,2-3,9-10,21-24,26-27H2,1H3
InChIKeyZTQYUERLVBZBHM-UHFFFAOYSA-N
XLogP8.64
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenyl]phenol
CID 174448613
3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)indole
CID 91000508
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
4-[1-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenol
CID 58899419
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
2-(4-hydroxy-3-methoxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol;hydrochloride
CID 10301731
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol;propanedioic acid
CID 25207257
1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
CID 10168648
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-methoxyethoxymethoxy)-2-[4-(2-methoxyethoxymethoxy)phenyl]-3-methylindole
CID 153406433
1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methyl-2-(3-phenylmethoxyphenyl)indole
CID 86756696

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(3-fluoro-4-phenylmethoxyphenyl)-3-methylindole?
The IUPAC name of 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(3-fluoro-4-phenylmethoxyphenyl)-3-methylindole (CID 90967728) is 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(3-fluoro-4-phenylmethoxyphenyl)-3-methylindole.
What is the SMILES notation for 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(3-fluoro-4-phenylmethoxyphenyl)-3-methylindole?
The canonical SMILES for 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(3-fluoro-4-phenylmethoxyphenyl)-3-methylindole is Cc1c(-c2ccc(OCc3ccccc3)c(F)c2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccccc12.
What is the InChIKey of 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(3-fluoro-4-phenylmethoxyphenyl)-3-methylindole?
The InChIKey is ZTQYUERLVBZBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN2O2/c1-28-33-13-7-8-14-35(33)40(26-29-15-18-32(19-16-29)41-24-23-39-21-9-2-3-10-22-39)37(28)31-17-20-36(34(38)25-31)42-27-30-11-5-4-6-12-30/h4-8,11-20,25H,2-3,9-10,21-24,26-27H2,1H3.
What are the key properties of 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(3-fluoro-4-phenylmethoxyphenyl)-3-methylindole?
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(3-fluoro-4-phenylmethoxyphenyl)-3-methylindole has a molecular weight of 562.73 g/mol, XLogP of 8.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(3-fluoro-4-phenylmethoxyphenyl)-3-methylindole is sourced from PubChem (CID 90967728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).