1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(1-tritylpiperidin-4-yl)ethanone

C42H39ClN2O2 — CID 21196217

IUPAC1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(1-tritylpiperidin-4-yl)ethanone
SMILESCn1c(COc2ccc(Cl)cc2)c(C(=O)CC2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C42H39ClN2O2/c1-44-38-20-12-11-19-37(38)41(39(44)30-47-36-23-21-35(43)22-24-36)40(46)29-31-25-27-45(28-26-31)42(32-13-5-2-6-14-32,33-15-7-3-8-16-33)34-17-9-4-10-18-34/h2-24,31H,25-30H2,1H3
InChIKeyIWAQBGFFBPEEAB-UHFFFAOYSA-N
MW639.24 g/mol
LogP9.69
Rot. Bonds10

About 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(1-tritylpiperidin-4-yl)ethanone

1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(1-tritylpiperidin-4-yl)ethanone (PubChem CID 21196217) has the molecular formula C42H39ClN2O2 and a molecular weight of 639.24 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(1-tritylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(1-tritylpiperidin-4-yl)ethanone
PubChem CID21196217
Molecular FormulaC42H39ClN2O2
Molecular Weight639.24 g/mol
Exact Mass638.27
IUPAC Name1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(1-tritylpiperidin-4-yl)ethanone
SMILESCn1c(COc2ccc(Cl)cc2)c(C(=O)CC2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C42H39ClN2O2/c1-44-38-20-12-11-19-37(38)41(39(44)30-47-36-23-21-35(43)22-24-36)40(46)29-31-25-27-45(28-26-31)42(32-13-5-2-6-14-32,33-15-7-3-8-16-33)34-17-9-4-10-18-34/h2-24,31H,25-30H2,1H3
InChIKeyIWAQBGFFBPEEAB-UHFFFAOYSA-N
XLogP9.69
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.24
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(1-tritylpiperidin-4-yl)ethanone?
The IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(1-tritylpiperidin-4-yl)ethanone (CID 21196217) is 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(1-tritylpiperidin-4-yl)ethanone.
What is the SMILES notation for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(1-tritylpiperidin-4-yl)ethanone?
The canonical SMILES for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(1-tritylpiperidin-4-yl)ethanone is Cn1c(COc2ccc(Cl)cc2)c(C(=O)CC2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(1-tritylpiperidin-4-yl)ethanone?
The InChIKey is IWAQBGFFBPEEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39ClN2O2/c1-44-38-20-12-11-19-37(38)41(39(44)30-47-36-23-21-35(43)22-24-36)40(46)29-31-25-27-45(28-26-31)42(32-13-5-2-6-14-32,33-15-7-3-8-16-33)34-17-9-4-10-18-34/h2-24,31H,25-30H2,1H3.
What are the key properties of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(1-tritylpiperidin-4-yl)ethanone?
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(1-tritylpiperidin-4-yl)ethanone has a molecular weight of 639.24 g/mol, XLogP of 9.69, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(1-tritylpiperidin-4-yl)ethanone is sourced from PubChem (CID 21196217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).