2,2-difluoro-3-[(1R,3R)-1-[4-[2-(3-fluoropropylamino)ethylamino]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol

C27H35F3N4O2 — CID 134199667

IUPAC2,2-difluoro-3-[(1R,3R)-1-[4-[2-(3-fluoropropylamino)ethylamino]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
SMILESCOc1cc(NCCNCCCF)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
InChIInChI=1S/C27H35F3N4O2/c1-18-14-22-20-6-3-4-7-23(20)33-25(22)26(34(18)16-27(29,30)17-35)21-9-8-19(15-24(21)36-2)32-13-12-31-11-5-10-28/h3-4,6-9,15,18,26,31-33,35H,5,10-14,16-17H2,1-2H3/t18-,26-/m1/s1
InChIKeyXXFPLPRQZXGBPB-WXTAPIANSA-N
MW504.60 g/mol
LogP4.50
Rot. Bonds12

About 2,2-difluoro-3-[(1R,3R)-1-[4-[2-(3-fluoropropylamino)ethylamino]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol

2,2-difluoro-3-[(1R,3R)-1-[4-[2-(3-fluoropropylamino)ethylamino]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (PubChem CID 134199667) has the molecular formula C27H35F3N4O2 and a molecular weight of 504.60 g/mol. Its IUPAC name is 2,2-difluoro-3-[(1R,3R)-1-[4-[2-(3-fluoropropylamino)ethylamino]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[(1R,3R)-1-[4-[2-(3-fluoropropylamino)ethylamino]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
PubChem CID134199667
Molecular FormulaC27H35F3N4O2
Molecular Weight504.60 g/mol
Exact Mass504.27
IUPAC Name2,2-difluoro-3-[(1R,3R)-1-[4-[2-(3-fluoropropylamino)ethylamino]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
SMILESCOc1cc(NCCNCCCF)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
InChIInChI=1S/C27H35F3N4O2/c1-18-14-22-20-6-3-4-7-23(20)33-25(22)26(34(18)16-27(29,30)17-35)21-9-8-19(15-24(21)36-2)32-13-12-31-11-5-10-28/h3-4,6-9,15,18,26,31-33,35H,5,10-14,16-17H2,1-2H3/t18-,26-/m1/s1
InChIKeyXXFPLPRQZXGBPB-WXTAPIANSA-N
XLogP4.50
TPSA72.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(1R,3R)-1-[4-[2-(3-fluoropropylamino)ethylamino]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[(1R,3R)-1-[4-[2-(3-fluoropropylamino)ethylamino]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (CID 134199667) is 2,2-difluoro-3-[(1R,3R)-1-[4-[2-(3-fluoropropylamino)ethylamino]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[(1R,3R)-1-[4-[2-(3-fluoropropylamino)ethylamino]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[(1R,3R)-1-[4-[2-(3-fluoropropylamino)ethylamino]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is COc1cc(NCCNCCCF)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO.
What is the InChIKey of 2,2-difluoro-3-[(1R,3R)-1-[4-[2-(3-fluoropropylamino)ethylamino]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The InChIKey is XXFPLPRQZXGBPB-WXTAPIANSA-N. The full InChI is InChI=1S/C27H35F3N4O2/c1-18-14-22-20-6-3-4-7-23(20)33-25(22)26(34(18)16-27(29,30)17-35)21-9-8-19(15-24(21)36-2)32-13-12-31-11-5-10-28/h3-4,6-9,15,18,26,31-33,35H,5,10-14,16-17H2,1-2H3/t18-,26-/m1/s1.
What are the key properties of 2,2-difluoro-3-[(1R,3R)-1-[4-[2-(3-fluoropropylamino)ethylamino]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
2,2-difluoro-3-[(1R,3R)-1-[4-[2-(3-fluoropropylamino)ethylamino]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol has a molecular weight of 504.60 g/mol, XLogP of 4.50, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(1R,3R)-1-[4-[2-(3-fluoropropylamino)ethylamino]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is sourced from PubChem (CID 134199667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).