2,2-difluoro-3-[(1R,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol

C27H34F3N3O3 — CID 135276982

IUPAC2,2-difluoro-3-[(1R,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
SMILESCOc1ccc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
InChIInChI=1S/C27H34F3N3O3/c1-18-14-21-20-6-3-4-7-23(20)32-25(21)26(33(18)16-27(29,30)17-34)22-15-19(8-9-24(22)35-2)36-13-12-31-11-5-10-28/h3-4,6-9,15,18,26,31-32,34H,5,10-14,16-17H2,1-2H3/t18-,26-/m1/s1
InChIKeyAQBZHJBCKSTPQK-WXTAPIANSA-N
MW505.58 g/mol
LogP4.47
Rot. Bonds12

About 2,2-difluoro-3-[(1R,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]-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-[5-[2-(3-fluoropropylamino)ethoxy]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (PubChem CID 135276982) has the molecular formula C27H34F3N3O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 2,2-difluoro-3-[(1R,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]-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-[5-[2-(3-fluoropropylamino)ethoxy]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
PubChem CID135276982
Molecular FormulaC27H34F3N3O3
Molecular Weight505.58 g/mol
Exact Mass505.26
IUPAC Name2,2-difluoro-3-[(1R,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
SMILESCOc1ccc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
InChIInChI=1S/C27H34F3N3O3/c1-18-14-21-20-6-3-4-7-23(20)32-25(21)26(33(18)16-27(29,30)17-34)22-15-19(8-9-24(22)35-2)36-13-12-31-11-5-10-28/h3-4,6-9,15,18,26,31-32,34H,5,10-14,16-17H2,1-2H3/t18-,26-/m1/s1
InChIKeyAQBZHJBCKSTPQK-WXTAPIANSA-N
XLogP4.47
TPSA69.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 54.47
H-Bond Donors ≤ 53
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-[5-[2-(3-fluoropropylamino)ethoxy]-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-[5-[2-(3-fluoropropylamino)ethoxy]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (CID 135276982) is 2,2-difluoro-3-[(1R,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]-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-[5-[2-(3-fluoropropylamino)ethoxy]-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-[5-[2-(3-fluoropropylamino)ethoxy]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is COc1ccc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO.
What is the InChIKey of 2,2-difluoro-3-[(1R,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The InChIKey is AQBZHJBCKSTPQK-WXTAPIANSA-N. The full InChI is InChI=1S/C27H34F3N3O3/c1-18-14-21-20-6-3-4-7-23(20)32-25(21)26(33(18)16-27(29,30)17-34)22-15-19(8-9-24(22)35-2)36-13-12-31-11-5-10-28/h3-4,6-9,15,18,26,31-32,34H,5,10-14,16-17H2,1-2H3/t18-,26-/m1/s1.
What are the key properties of 2,2-difluoro-3-[(1R,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]-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-[5-[2-(3-fluoropropylamino)ethoxy]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol has a molecular weight of 505.58 g/mol, XLogP of 4.47, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(1R,3R)-1-[5-[2-(3-fluoropropylamino)ethoxy]-2-methoxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is sourced from PubChem (CID 135276982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).