3-[(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]-methoxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

C29H34F5N3O2 — CID 138646989

IUPAC3-[(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]-methoxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESCOC(c1cc(F)c(C2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)CO)c(F)c1)C1CN(CCCF)C1
InChIInChI=1S/C29H34F5N3O2/c1-17-10-21-20-6-3-4-7-24(20)35-26(21)27(37(17)15-29(33,34)16-38)25-22(31)11-18(12-23(25)32)28(39-2)19-13-36(14-19)9-5-8-30/h3-4,6-7,11-12,17,19,27-28,35,38H,5,8-10,13-16H2,1-2H3/t17-,27?,28?/m1/s1
InChIKeyUDTLHSRQZUDKJX-ZRBSRWLZSA-N
MW551.60 g/mol
LogP5.39
Rot. Bonds10

About 3-[(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]-methoxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

3-[(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]-methoxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 138646989) has the molecular formula C29H34F5N3O2 and a molecular weight of 551.60 g/mol. Its IUPAC name is 3-[(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]-methoxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]-methoxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
PubChem CID138646989
Molecular FormulaC29H34F5N3O2
Molecular Weight551.60 g/mol
Exact Mass551.26
IUPAC Name3-[(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]-methoxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESCOC(c1cc(F)c(C2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)CO)c(F)c1)C1CN(CCCF)C1
InChIInChI=1S/C29H34F5N3O2/c1-17-10-21-20-6-3-4-7-24(20)35-26(21)27(37(17)15-29(33,34)16-38)25-22(31)11-18(12-23(25)32)28(39-2)19-13-36(14-19)9-5-8-30/h3-4,6-7,11-12,17,19,27-28,35,38H,5,8-10,13-16H2,1-2H3/t17-,27?,28?/m1/s1
InChIKeyUDTLHSRQZUDKJX-ZRBSRWLZSA-N
XLogP5.39
TPSA51.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]-methoxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]-methoxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 138646989) is 3-[(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]-methoxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]-methoxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]-methoxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is COC(c1cc(F)c(C2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)CO)c(F)c1)C1CN(CCCF)C1.
What is the InChIKey of 3-[(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]-methoxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The InChIKey is UDTLHSRQZUDKJX-ZRBSRWLZSA-N. The full InChI is InChI=1S/C29H34F5N3O2/c1-17-10-21-20-6-3-4-7-24(20)35-26(21)27(37(17)15-29(33,34)16-38)25-22(31)11-18(12-23(25)32)28(39-2)19-13-36(14-19)9-5-8-30/h3-4,6-7,11-12,17,19,27-28,35,38H,5,8-10,13-16H2,1-2H3/t17-,27?,28?/m1/s1.
What are the key properties of 3-[(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]-methoxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
3-[(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]-methoxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 551.60 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]-methoxymethyl]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 138646989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).