3-[(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropane-1,1-diol

C29H36F3N3O3 — CID 155475510

IUPAC3-[(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropane-1,1-diol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)C(O)O
InChIInChI=1S/C29H36F3N3O3/c1-17-10-21-20-6-4-5-7-24(20)33-26(21)27(35(17)16-29(2,3)28(36)37)25-22(31)11-19(12-23(25)32)38-9-8-34-14-18(13-30)15-34/h4-7,11-12,17-18,27-28,33,36-37H,8-10,13-16H2,1-3H3/t17-,27+/m1/s1
InChIKeyHDMNMRSPRGDNGB-CRYYWNKWSA-N
MW531.62 g/mol
LogP4.40
Rot. Bonds9

About 3-[(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropane-1,1-diol

3-[(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropane-1,1-diol (PubChem CID 155475510) has the molecular formula C29H36F3N3O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is 3-[(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropane-1,1-diol.

Molecular Properties

Compound Name3-[(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropane-1,1-diol
PubChem CID155475510
Molecular FormulaC29H36F3N3O3
Molecular Weight531.62 g/mol
Exact Mass531.27
IUPAC Name3-[(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropane-1,1-diol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)C(O)O
InChIInChI=1S/C29H36F3N3O3/c1-17-10-21-20-6-4-5-7-24(20)33-26(21)27(35(17)16-29(2,3)28(36)37)25-22(31)11-19(12-23(25)32)38-9-8-34-14-18(13-30)15-34/h4-7,11-12,17-18,27-28,33,36-37H,8-10,13-16H2,1-3H3/t17-,27+/m1/s1
InChIKeyHDMNMRSPRGDNGB-CRYYWNKWSA-N
XLogP4.40
TPSA71.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropane-1,1-diol?
The IUPAC name of 3-[(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropane-1,1-diol (CID 155475510) is 3-[(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropane-1,1-diol.
What is the SMILES notation for 3-[(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropane-1,1-diol?
The canonical SMILES for 3-[(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropane-1,1-diol is C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)C(O)O.
What is the InChIKey of 3-[(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropane-1,1-diol?
The InChIKey is HDMNMRSPRGDNGB-CRYYWNKWSA-N. The full InChI is InChI=1S/C29H36F3N3O3/c1-17-10-21-20-6-4-5-7-24(20)33-26(21)27(35(17)16-29(2,3)28(36)37)25-22(31)11-19(12-23(25)32)38-9-8-34-14-18(13-30)15-34/h4-7,11-12,17-18,27-28,33,36-37H,8-10,13-16H2,1-3H3/t17-,27+/m1/s1.
What are the key properties of 3-[(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropane-1,1-diol?
3-[(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropane-1,1-diol has a molecular weight of 531.62 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropane-1,1-diol is sourced from PubChem (CID 155475510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).