1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methyl-2-(3-phenylmethoxyphenyl)indole

C31H28ClNO2 — CID 86756696

IUPAC1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methyl-2-(3-phenylmethoxyphenyl)indole
SMILESCc1c(-c2cccc(OCc3ccccc3)c2)n(Cc2ccc(OCCCl)cc2)c2ccccc12
InChIInChI=1S/C31H28ClNO2/c1-23-29-12-5-6-13-30(29)33(21-24-14-16-27(17-15-24)34-19-18-32)31(23)26-10-7-11-28(20-26)35-22-25-8-3-2-4-9-25/h2-17,20H,18-19,21-22H2,1H3
InChIKeyOQWNPBVWXNFMIX-UHFFFAOYSA-N
MW482.02 g/mol
LogP7.86
Rot. Bonds9

About 1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methyl-2-(3-phenylmethoxyphenyl)indole

1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methyl-2-(3-phenylmethoxyphenyl)indole (PubChem CID 86756696) has the molecular formula C31H28ClNO2 and a molecular weight of 482.02 g/mol. Its IUPAC name is 1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methyl-2-(3-phenylmethoxyphenyl)indole.

Molecular Properties

Compound Name1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methyl-2-(3-phenylmethoxyphenyl)indole
PubChem CID86756696
Molecular FormulaC31H28ClNO2
Molecular Weight482.02 g/mol
Exact Mass481.18
IUPAC Name1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methyl-2-(3-phenylmethoxyphenyl)indole
SMILESCc1c(-c2cccc(OCc3ccccc3)c2)n(Cc2ccc(OCCCl)cc2)c2ccccc12
InChIInChI=1S/C31H28ClNO2/c1-23-29-12-5-6-13-30(29)33(21-24-14-16-27(17-15-24)34-19-18-32)31(23)26-10-7-11-28(20-26)35-22-25-8-3-2-4-9-25/h2-17,20H,18-19,21-22H2,1H3
InChIKeyOQWNPBVWXNFMIX-UHFFFAOYSA-N
XLogP7.86
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.02
LogP ≤ 57.86
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

3-methyl-1-[(3-phenylmethoxyphenyl)methyl]-2-pyridin-3-ylindole;hydrochloride
CID 44554306
2-(4-chlorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]-5-phenylmethoxyindole
CID 134335662
1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-propan-2-yloxyphenyl)indole
CID 15545816
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(3-fluoro-4-phenylmethoxyphenyl)-3-methylindole
CID 90967728
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-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
CID 10168648
3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol
CID 20747240
3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
CID 167478800
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole;(Z)-but-2-enedioic acid
CID 71502610
4-[4-[3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenyl]phenol
CID 174448613
ethyl 2-[2-[2-[2-[4-[[2-(4-fluorophenyl)-3-methyl-5-phenylmethoxyindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate
CID 134327355
1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid
CID 22311809

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methyl-2-(3-phenylmethoxyphenyl)indole?
The IUPAC name of 1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methyl-2-(3-phenylmethoxyphenyl)indole (CID 86756696) is 1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methyl-2-(3-phenylmethoxyphenyl)indole.
What is the SMILES notation for 1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methyl-2-(3-phenylmethoxyphenyl)indole?
The canonical SMILES for 1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methyl-2-(3-phenylmethoxyphenyl)indole is Cc1c(-c2cccc(OCc3ccccc3)c2)n(Cc2ccc(OCCCl)cc2)c2ccccc12.
What is the InChIKey of 1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methyl-2-(3-phenylmethoxyphenyl)indole?
The InChIKey is OQWNPBVWXNFMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClNO2/c1-23-29-12-5-6-13-30(29)33(21-24-14-16-27(17-15-24)34-19-18-32)31(23)26-10-7-11-28(20-26)35-22-25-8-3-2-4-9-25/h2-17,20H,18-19,21-22H2,1H3.
What are the key properties of 1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methyl-2-(3-phenylmethoxyphenyl)indole?
1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methyl-2-(3-phenylmethoxyphenyl)indole has a molecular weight of 482.02 g/mol, XLogP of 7.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methyl-2-(3-phenylmethoxyphenyl)indole is sourced from PubChem (CID 86756696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).