1-[2-[1-[[2-(4,7-difluoro-1H-indol-3-yl)ethyl-(2-hydroxyethyl)amino]methyl]-4,6-difluoroindol-3-yl]ethyl]-3-methylpyrrolidin-3-ol

C28H32F4N4O2 — CID 170039252

IUPAC1-[2-[1-[[2-(4,7-difluoro-1H-indol-3-yl)ethyl-(2-hydroxyethyl)amino]methyl]-4,6-difluoroindol-3-yl]ethyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(CCc2cn(CN(CCO)CCc3c[nH]c4c(F)ccc(F)c34)c3cc(F)cc(F)c23)C1
InChIInChI=1S/C28H32F4N4O2/c1-28(38)6-9-34(16-28)7-5-19-15-36(24-13-20(29)12-23(32)25(19)24)17-35(10-11-37)8-4-18-14-33-27-22(31)3-2-21(30)26(18)27/h2-3,12-15,33,37-38H,4-11,16-17H2,1H3
InChIKeyPFYFMPOYEHALQE-UHFFFAOYSA-N
MW532.58 g/mol
LogP4.17
Rot. Bonds10

About 1-[2-[1-[[2-(4,7-difluoro-1H-indol-3-yl)ethyl-(2-hydroxyethyl)amino]methyl]-4,6-difluoroindol-3-yl]ethyl]-3-methylpyrrolidin-3-ol

1-[2-[1-[[2-(4,7-difluoro-1H-indol-3-yl)ethyl-(2-hydroxyethyl)amino]methyl]-4,6-difluoroindol-3-yl]ethyl]-3-methylpyrrolidin-3-ol (PubChem CID 170039252) has the molecular formula C28H32F4N4O2 and a molecular weight of 532.58 g/mol. Its IUPAC name is 1-[2-[1-[[2-(4,7-difluoro-1H-indol-3-yl)ethyl-(2-hydroxyethyl)amino]methyl]-4,6-difluoroindol-3-yl]ethyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-[1-[[2-(4,7-difluoro-1H-indol-3-yl)ethyl-(2-hydroxyethyl)amino]methyl]-4,6-difluoroindol-3-yl]ethyl]-3-methylpyrrolidin-3-ol
PubChem CID170039252
Molecular FormulaC28H32F4N4O2
Molecular Weight532.58 g/mol
Exact Mass532.25
IUPAC Name1-[2-[1-[[2-(4,7-difluoro-1H-indol-3-yl)ethyl-(2-hydroxyethyl)amino]methyl]-4,6-difluoroindol-3-yl]ethyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(CCc2cn(CN(CCO)CCc3c[nH]c4c(F)ccc(F)c34)c3cc(F)cc(F)c23)C1
InChIInChI=1S/C28H32F4N4O2/c1-28(38)6-9-34(16-28)7-5-19-15-36(24-13-20(29)12-23(32)25(19)24)17-35(10-11-37)8-4-18-14-33-27-22(31)3-2-21(30)26(18)27/h2-3,12-15,33,37-38H,4-11,16-17H2,1H3
InChIKeyPFYFMPOYEHALQE-UHFFFAOYSA-N
XLogP4.17
TPSA67.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-[1-[[2-(4,7-difluoro-1H-indol-3-yl)ethyl-(2-hydroxyethyl)amino]methyl]-4,6-difluoroindol-3-yl]ethyl]-3-methylpyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[[2-(4,7-difluoro-1H-indol-3-yl)ethyl-(2-hydroxyethyl)amino]methyl]-4,6-difluoroindol-3-yl]ethyl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[2-[1-[[2-(4,7-difluoro-1H-indol-3-yl)ethyl-(2-hydroxyethyl)amino]methyl]-4,6-difluoroindol-3-yl]ethyl]-3-methylpyrrolidin-3-ol (CID 170039252) is 1-[2-[1-[[2-(4,7-difluoro-1H-indol-3-yl)ethyl-(2-hydroxyethyl)amino]methyl]-4,6-difluoroindol-3-yl]ethyl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[2-[1-[[2-(4,7-difluoro-1H-indol-3-yl)ethyl-(2-hydroxyethyl)amino]methyl]-4,6-difluoroindol-3-yl]ethyl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[2-[1-[[2-(4,7-difluoro-1H-indol-3-yl)ethyl-(2-hydroxyethyl)amino]methyl]-4,6-difluoroindol-3-yl]ethyl]-3-methylpyrrolidin-3-ol is CC1(O)CCN(CCc2cn(CN(CCO)CCc3c[nH]c4c(F)ccc(F)c34)c3cc(F)cc(F)c23)C1.
What is the InChIKey of 1-[2-[1-[[2-(4,7-difluoro-1H-indol-3-yl)ethyl-(2-hydroxyethyl)amino]methyl]-4,6-difluoroindol-3-yl]ethyl]-3-methylpyrrolidin-3-ol?
The InChIKey is PFYFMPOYEHALQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N4O2/c1-28(38)6-9-34(16-28)7-5-19-15-36(24-13-20(29)12-23(32)25(19)24)17-35(10-11-37)8-4-18-14-33-27-22(31)3-2-21(30)26(18)27/h2-3,12-15,33,37-38H,4-11,16-17H2,1H3.
What are the key properties of 1-[2-[1-[[2-(4,7-difluoro-1H-indol-3-yl)ethyl-(2-hydroxyethyl)amino]methyl]-4,6-difluoroindol-3-yl]ethyl]-3-methylpyrrolidin-3-ol?
1-[2-[1-[[2-(4,7-difluoro-1H-indol-3-yl)ethyl-(2-hydroxyethyl)amino]methyl]-4,6-difluoroindol-3-yl]ethyl]-3-methylpyrrolidin-3-ol has a molecular weight of 532.58 g/mol, XLogP of 4.17, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[[2-(4,7-difluoro-1H-indol-3-yl)ethyl-(2-hydroxyethyl)amino]methyl]-4,6-difluoroindol-3-yl]ethyl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 170039252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).