1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindole

C25H24BrNO2 — CID 142647919

IUPAC1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindole
SMILESCc1cn(Cc2ccc(OCCBr)cc2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C25H24BrNO2/c1-19-16-27(17-20-7-9-22(10-8-20)28-14-13-26)25-12-11-23(15-24(19)25)29-18-21-5-3-2-4-6-21/h2-12,15-16H,13-14,17-18H2,1H3
InChIKeyLLPGYWOJWVAGFW-UHFFFAOYSA-N
MW450.38 g/mol
LogP6.35
Rot. Bonds8

About 1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindole

1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindole (PubChem CID 142647919) has the molecular formula C25H24BrNO2 and a molecular weight of 450.38 g/mol. Its IUPAC name is 1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindole.

Molecular Properties

Compound Name1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindole
PubChem CID142647919
Molecular FormulaC25H24BrNO2
Molecular Weight450.38 g/mol
Exact Mass449.10
IUPAC Name1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindole
SMILESCc1cn(Cc2ccc(OCCBr)cc2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C25H24BrNO2/c1-19-16-27(17-20-7-9-22(10-8-20)28-14-13-26)25-12-11-23(15-24(19)25)29-18-21-5-3-2-4-6-21/h2-12,15-16H,13-14,17-18H2,1H3
InChIKeyLLPGYWOJWVAGFW-UHFFFAOYSA-N
XLogP6.35
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.38
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5-phenylmethoxyindole
CID 23383486
2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183538
1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-propan-2-yloxyphenyl)indole
CID 15545816
5-methyl-1-[(4-phenylmethoxyphenyl)methyl]indole-3-carbaldehyde
CID 155672688
1-benzyl-6-ethoxy-3-methylindole
CID 15128551
1-[[3,4-bis(phenylmethoxy)phenyl]methyl]-3-methylindole
CID 59014808
1-benzyl-3-methylindole;ethane
CID 145343697
1-(2-bromoethoxy)-3-phenylmethoxybenzene
CID 23294563
2-[1-benzyl-5-[3-[3-[(4-fluorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183561
2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]acetaldehyde
CID 174442513
1-[(4-phenylmethoxyphenyl)methyl]indole-3-carbaldehyde
CID 18973550
5-chloro-1-[(4-chlorophenyl)methyl]-3-methylindole;ethane
CID 142538861

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindole?
The IUPAC name of 1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindole (CID 142647919) is 1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindole.
What is the SMILES notation for 1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindole?
The canonical SMILES for 1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindole is Cc1cn(Cc2ccc(OCCBr)cc2)c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindole?
The InChIKey is LLPGYWOJWVAGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO2/c1-19-16-27(17-20-7-9-22(10-8-20)28-14-13-26)25-12-11-23(15-24(19)25)29-18-21-5-3-2-4-6-21/h2-12,15-16H,13-14,17-18H2,1H3.
What are the key properties of 1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindole?
1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindole has a molecular weight of 450.38 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindole is sourced from PubChem (CID 142647919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).