ethyl 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoate

C42H50N2O2 — CID 19024717

IUPACethyl 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(Cc2cccc(NC(c3ccc(CC(C)C)cc3)c3ccc(CC(C)C)cc3)c2)c2ccccc21
InChIInChI=1S/C42H50N2O2/c1-6-46-41(45)15-10-24-44-29-37(39-13-7-8-14-40(39)44)27-34-11-9-12-38(28-34)43-42(35-20-16-32(17-21-35)25-30(2)3)36-22-18-33(19-23-36)26-31(4)5/h7-9,11-14,16-23,28-31,42-43H,6,10,15,24-27H2,1-5H3
InChIKeyKXRKONAKJIFDSA-UHFFFAOYSA-N
MW614.87 g/mol
LogP10.17
Rot. Bonds15

About ethyl 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoate

ethyl 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoate (PubChem CID 19024717) has the molecular formula C42H50N2O2 and a molecular weight of 614.87 g/mol. Its IUPAC name is ethyl 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoate
PubChem CID19024717
Molecular FormulaC42H50N2O2
Molecular Weight614.87 g/mol
Exact Mass614.39
IUPAC Nameethyl 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(Cc2cccc(NC(c3ccc(CC(C)C)cc3)c3ccc(CC(C)C)cc3)c2)c2ccccc21
InChIInChI=1S/C42H50N2O2/c1-6-46-41(45)15-10-24-44-29-37(39-13-7-8-14-40(39)44)27-34-11-9-12-38(28-34)43-42(35-20-16-32(17-21-35)25-30(2)3)36-22-18-33(19-23-36)26-31(4)5/h7-9,11-14,16-23,28-31,42-43H,6,10,15,24-27H2,1-5H3
InChIKeyKXRKONAKJIFDSA-UHFFFAOYSA-N
XLogP10.17
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.87
LogP ≤ 510.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoate?
The IUPAC name of ethyl 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoate (CID 19024717) is ethyl 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoate is CCOC(=O)CCCn1cc(Cc2cccc(NC(c3ccc(CC(C)C)cc3)c3ccc(CC(C)C)cc3)c2)c2ccccc21.
What is the InChIKey of ethyl 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoate?
The InChIKey is KXRKONAKJIFDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N2O2/c1-6-46-41(45)15-10-24-44-29-37(39-13-7-8-14-40(39)44)27-34-11-9-12-38(28-34)43-42(35-20-16-32(17-21-35)25-30(2)3)36-22-18-33(19-23-36)26-31(4)5/h7-9,11-14,16-23,28-31,42-43H,6,10,15,24-27H2,1-5H3.
What are the key properties of ethyl 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoate?
ethyl 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoate has a molecular weight of 614.87 g/mol, XLogP of 10.17, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methylamino]phenyl]methyl]indol-1-yl]butanoate is sourced from PubChem (CID 19024717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).