ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylate

C32H23Cl2FN2O2 — CID 127035026

IUPACethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C32H23Cl2FN2O2/c1-2-39-32(38)30-29(24-16-13-22(34)17-26(24)36-30)31-28(20-9-14-23(35)15-10-20)25-5-3-4-6-27(25)37(31)18-19-7-11-21(33)12-8-19/h3-17,36H,2,18H2,1H3
InChIKeyZRXQTBRFBXPOJD-UHFFFAOYSA-N
MW557.45 g/mol
LogP9.13
Rot. Bonds6

About ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylate

ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylate (PubChem CID 127035026) has the molecular formula C32H23Cl2FN2O2 and a molecular weight of 557.45 g/mol. Its IUPAC name is ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylate
PubChem CID127035026
Molecular FormulaC32H23Cl2FN2O2
Molecular Weight557.45 g/mol
Exact Mass556.11
IUPAC Nameethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C32H23Cl2FN2O2/c1-2-39-32(38)30-29(24-16-13-22(34)17-26(24)36-30)31-28(20-9-14-23(35)15-10-20)25-5-3-4-6-27(25)37(31)18-19-7-11-21(33)12-8-19/h3-17,36H,2,18H2,1H3
InChIKeyZRXQTBRFBXPOJD-UHFFFAOYSA-N
XLogP9.13
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.45
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylate (CID 127035026) is ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)c2ccccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylate?
The InChIKey is ZRXQTBRFBXPOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23Cl2FN2O2/c1-2-39-32(38)30-29(24-16-13-22(34)17-26(24)36-30)31-28(20-9-14-23(35)15-10-20)25-5-3-4-6-27(25)37(31)18-19-7-11-21(33)12-8-19/h3-17,36H,2,18H2,1H3.
What are the key properties of ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylate?
ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylate has a molecular weight of 557.45 g/mol, XLogP of 9.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)indol-2-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 127035026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).