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

C32H24Cl2N2O2 — CID 127035023

IUPACethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-phenylindol-2-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C32H24Cl2N2O2/c1-2-38-32(37)30-29(24-17-16-23(34)18-26(24)35-30)31-28(21-8-4-3-5-9-21)25-10-6-7-11-27(25)36(31)19-20-12-14-22(33)15-13-20/h3-18,35H,2,19H2,1H3
InChIKeyGDRXLAIJWQVPDS-UHFFFAOYSA-N
MW539.46 g/mol
LogP8.99
Rot. Bonds6

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

ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-phenylindol-2-yl]-1H-indole-2-carboxylate (PubChem CID 127035023) has the molecular formula C32H24Cl2N2O2 and a molecular weight of 539.46 g/mol. Its IUPAC name is ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-phenylindol-2-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-phenylindol-2-yl]-1H-indole-2-carboxylate
PubChem CID127035023
Molecular FormulaC32H24Cl2N2O2
Molecular Weight539.46 g/mol
Exact Mass538.12
IUPAC Nameethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-phenylindol-2-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C32H24Cl2N2O2/c1-2-38-32(37)30-29(24-17-16-23(34)18-26(24)35-30)31-28(21-8-4-3-5-9-21)25-10-6-7-11-27(25)36(31)19-20-12-14-22(33)15-13-20/h3-18,35H,2,19H2,1H3
InChIKeyGDRXLAIJWQVPDS-UHFFFAOYSA-N
XLogP8.99
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.46
LogP ≤ 58.99
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-phenylindol-2-yl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-phenylindol-2-yl]-1H-indole-2-carboxylate (CID 127035023) is ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-phenylindol-2-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-phenylindol-2-yl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-phenylindol-2-yl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-phenylindol-2-yl]-1H-indole-2-carboxylate?
The InChIKey is GDRXLAIJWQVPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2N2O2/c1-2-38-32(37)30-29(24-17-16-23(34)18-26(24)35-30)31-28(21-8-4-3-5-9-21)25-10-6-7-11-27(25)36(31)19-20-12-14-22(33)15-13-20/h3-18,35H,2,19H2,1H3.
What are the key properties of ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-phenylindol-2-yl]-1H-indole-2-carboxylate?
ethyl 6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-phenylindol-2-yl]-1H-indole-2-carboxylate has a molecular weight of 539.46 g/mol, XLogP of 8.99, 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-phenylindol-2-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 127035023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).