4-[2-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl-ethylamino]ethyl]-N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline

C48H55ClN6 — CID 130361537

IUPAC4-[2-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl-ethylamino]ethyl]-N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline
SMILESCCN(CC)Cc1ccc2c(c1)cc(C#CCNc1ccc(CCN(CC)Cc3ccc4c(c3)cc(C#CCNc3ccc(Cl)cc3)n4CC)cc1)n2CC
InChIInChI=1S/C48H55ClN6/c1-6-52(7-2)35-38-17-25-47-40(31-38)33-45(54(47)9-4)13-11-28-50-43-21-15-37(16-22-43)27-30-53(8-3)36-39-18-26-48-41(32-39)34-46(55(48)10-5)14-12-29-51-44-23-19-42(49)20-24-44/h15-26,31-34,50-51H,6-10,27-30,35-36H2,1-5H3
InChIKeyFKNPFMWIOBJEMU-UHFFFAOYSA-N
MW751.46 g/mol
LogP10.12
Rot. Bonds16

About 4-[2-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl-ethylamino]ethyl]-N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline

4-[2-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl-ethylamino]ethyl]-N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline (PubChem CID 130361537) has the molecular formula C48H55ClN6 and a molecular weight of 751.46 g/mol. Its IUPAC name is 4-[2-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl-ethylamino]ethyl]-N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline.

Molecular Properties

Compound Name4-[2-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl-ethylamino]ethyl]-N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline
PubChem CID130361537
Molecular FormulaC48H55ClN6
Molecular Weight751.46 g/mol
Exact Mass750.42
IUPAC Name4-[2-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl-ethylamino]ethyl]-N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline
SMILESCCN(CC)Cc1ccc2c(c1)cc(C#CCNc1ccc(CCN(CC)Cc3ccc4c(c3)cc(C#CCNc3ccc(Cl)cc3)n4CC)cc1)n2CC
InChIInChI=1S/C48H55ClN6/c1-6-52(7-2)35-38-17-25-47-40(31-38)33-45(54(47)9-4)13-11-28-50-43-21-15-37(16-22-43)27-30-53(8-3)36-39-18-26-48-41(32-39)34-46(55(48)10-5)14-12-29-51-44-23-19-42(49)20-24-44/h15-26,31-34,50-51H,6-10,27-30,35-36H2,1-5H3
InChIKeyFKNPFMWIOBJEMU-UHFFFAOYSA-N
XLogP10.12
TPSA40.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.46
LogP ≤ 510.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl-ethylamino]ethyl]-N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline?
The IUPAC name of 4-[2-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl-ethylamino]ethyl]-N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline (CID 130361537) is 4-[2-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl-ethylamino]ethyl]-N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline.
What is the SMILES notation for 4-[2-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl-ethylamino]ethyl]-N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline?
The canonical SMILES for 4-[2-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl-ethylamino]ethyl]-N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline is CCN(CC)Cc1ccc2c(c1)cc(C#CCNc1ccc(CCN(CC)Cc3ccc4c(c3)cc(C#CCNc3ccc(Cl)cc3)n4CC)cc1)n2CC.
What is the InChIKey of 4-[2-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl-ethylamino]ethyl]-N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline?
The InChIKey is FKNPFMWIOBJEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55ClN6/c1-6-52(7-2)35-38-17-25-47-40(31-38)33-45(54(47)9-4)13-11-28-50-43-21-15-37(16-22-43)27-30-53(8-3)36-39-18-26-48-41(32-39)34-46(55(48)10-5)14-12-29-51-44-23-19-42(49)20-24-44/h15-26,31-34,50-51H,6-10,27-30,35-36H2,1-5H3.
What are the key properties of 4-[2-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl-ethylamino]ethyl]-N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline?
4-[2-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl-ethylamino]ethyl]-N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline has a molecular weight of 751.46 g/mol, XLogP of 10.12, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl-ethylamino]ethyl]-N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline is sourced from PubChem (CID 130361537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).