1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-propan-2-yloxyphenyl)indole

C34H34BrNO3 — CID 15545816

IUPAC1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-propan-2-yloxyphenyl)indole
SMILESCc1c(-c2ccc(OC(C)C)cc2)n(Cc2ccc(OCCBr)cc2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C34H34BrNO3/c1-24(2)39-30-15-11-28(12-16-30)34-25(3)32-21-31(38-23-27-7-5-4-6-8-27)17-18-33(32)36(34)22-26-9-13-29(14-10-26)37-20-19-35/h4-18,21,24H,19-20,22-23H2,1-3H3
InChIKeyJPIKWBQYPMEEES-UHFFFAOYSA-N
MW584.55 g/mol
LogP8.80
Rot. Bonds11

About 1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-propan-2-yloxyphenyl)indole

1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-propan-2-yloxyphenyl)indole (PubChem CID 15545816) has the molecular formula C34H34BrNO3 and a molecular weight of 584.55 g/mol. Its IUPAC name is 1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-propan-2-yloxyphenyl)indole.

Molecular Properties

Compound Name1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-propan-2-yloxyphenyl)indole
PubChem CID15545816
Molecular FormulaC34H34BrNO3
Molecular Weight584.55 g/mol
Exact Mass583.17
IUPAC Name1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-propan-2-yloxyphenyl)indole
SMILESCc1c(-c2ccc(OC(C)C)cc2)n(Cc2ccc(OCCBr)cc2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C34H34BrNO3/c1-24(2)39-30-15-11-28(12-16-30)34-25(3)32-21-31(38-23-27-7-5-4-6-8-27)17-18-33(32)36(34)22-26-9-13-29(14-10-26)37-20-19-35/h4-18,21,24H,19-20,22-23H2,1-3H3
InChIKeyJPIKWBQYPMEEES-UHFFFAOYSA-N
XLogP8.80
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.55
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
1-[[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
CID 10189746
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
1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
CID 10168648
3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
CID 167478800
1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methyl-2-(3-phenylmethoxyphenyl)indole
CID 86756696
1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindole
CID 142647919
3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)indole
CID 91000508
N-ethyl-2-[4-[[2-(4-methoxyphenyl)-3-methyl-5-phenylmethoxyindol-1-yl]methyl]phenyl]acetamide
CID 139336695

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-propan-2-yloxyphenyl)indole?
The IUPAC name of 1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-propan-2-yloxyphenyl)indole (CID 15545816) is 1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-propan-2-yloxyphenyl)indole.
What is the SMILES notation for 1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-propan-2-yloxyphenyl)indole?
The canonical SMILES for 1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-propan-2-yloxyphenyl)indole is Cc1c(-c2ccc(OC(C)C)cc2)n(Cc2ccc(OCCBr)cc2)c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-propan-2-yloxyphenyl)indole?
The InChIKey is JPIKWBQYPMEEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34BrNO3/c1-24(2)39-30-15-11-28(12-16-30)34-25(3)32-21-31(38-23-27-7-5-4-6-8-27)17-18-33(32)36(34)22-26-9-13-29(14-10-26)37-20-19-35/h4-18,21,24H,19-20,22-23H2,1-3H3.
What are the key properties of 1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-propan-2-yloxyphenyl)indole?
1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-propan-2-yloxyphenyl)indole has a molecular weight of 584.55 g/mol, XLogP of 8.80, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-propan-2-yloxyphenyl)indole is sourced from PubChem (CID 15545816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).