2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

C32H32F3N3O2 — CID 122659451

IUPAC2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCC1=NCC(C)=C1c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3c(F)cc(F)cc3F)C3CCOCC3)c2c1
InChIInChI=1S/C32H32F3N3O2/c1-17-15-36-18(2)28(17)20-11-27-30(37-16-20)23-6-5-21(32(3,4)39)12-26(23)38(27)31(19-7-9-40-10-8-19)29-24(34)13-22(33)14-25(29)35/h5-6,11-14,16,19,31,39H,7-10,15H2,1-4H3
InChIKeyIQRXAUYDELFWOF-UHFFFAOYSA-N
MW547.62 g/mol
LogP7.10
Rot. Bonds5

About 2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 122659451) has the molecular formula C32H32F3N3O2 and a molecular weight of 547.62 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID122659451
Molecular FormulaC32H32F3N3O2
Molecular Weight547.62 g/mol
Exact Mass547.24
IUPAC Name2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCC1=NCC(C)=C1c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3c(F)cc(F)cc3F)C3CCOCC3)c2c1
InChIInChI=1S/C32H32F3N3O2/c1-17-15-36-18(2)28(17)20-11-27-30(37-16-20)23-6-5-21(32(3,4)39)12-26(23)38(27)31(19-7-9-40-10-8-19)29-24(34)13-22(33)14-25(29)35/h5-6,11-14,16,19,31,39H,7-10,15H2,1-4H3
InChIKeyIQRXAUYDELFWOF-UHFFFAOYSA-N
XLogP7.10
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 122659451) is 2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is CC1=NCC(C)=C1c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3c(F)cc(F)cc3F)C3CCOCC3)c2c1.
What is the InChIKey of 2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is IQRXAUYDELFWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O2/c1-17-15-36-18(2)28(17)20-11-27-30(37-16-20)23-6-5-21(32(3,4)39)12-26(23)38(27)31(19-7-9-40-10-8-19)29-24(34)13-22(33)14-25(29)35/h5-6,11-14,16,19,31,39H,7-10,15H2,1-4H3.
What are the key properties of 2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 547.62 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5-[oxan-4-yl-(2,4,6-trifluorophenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 122659451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).