(1S,3S)-6-chloro-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C28H32ClF4N3O — CID 121411007

IUPAC(1S,3S)-6-chloro-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@H]1Cc2c([nH]c3ccc(Cl)cc23)[C@H](c2c(F)cc(OC3CN(CCCF)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C28H32ClF4N3O/c1-16-9-21-20-10-17(29)5-6-24(20)34-26(21)27(36(16)15-28(2,3)33)25-22(31)11-18(12-23(25)32)37-19-13-35(14-19)8-4-7-30/h5-6,10-12,16,19,27,34H,4,7-9,13-15H2,1-3H3/t16-,27-/m0/s1
InChIKeyHMKSCEIOACZZNP-OQRWROFFSA-N
MW538.03 g/mol
LogP6.61
Rot. Bonds8

About (1S,3S)-6-chloro-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1S,3S)-6-chloro-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 121411007) has the molecular formula C28H32ClF4N3O and a molecular weight of 538.03 g/mol. Its IUPAC name is (1S,3S)-6-chloro-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S,3S)-6-chloro-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID121411007
Molecular FormulaC28H32ClF4N3O
Molecular Weight538.03 g/mol
Exact Mass537.22
IUPAC Name(1S,3S)-6-chloro-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@H]1Cc2c([nH]c3ccc(Cl)cc23)[C@H](c2c(F)cc(OC3CN(CCCF)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C28H32ClF4N3O/c1-16-9-21-20-10-17(29)5-6-24(20)34-26(21)27(36(16)15-28(2,3)33)25-22(31)11-18(12-23(25)32)37-19-13-35(14-19)8-4-7-30/h5-6,10-12,16,19,27,34H,4,7-9,13-15H2,1-3H3/t16-,27-/m0/s1
InChIKeyHMKSCEIOACZZNP-OQRWROFFSA-N
XLogP6.61
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.03
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S,3S)-6-chloro-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1S,3S)-6-chloro-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 121411007) is (1S,3S)-6-chloro-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1S,3S)-6-chloro-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1S,3S)-6-chloro-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@H]1Cc2c([nH]c3ccc(Cl)cc23)[C@H](c2c(F)cc(OC3CN(CCCF)C3)cc2F)N1CC(C)(C)F.
What is the InChIKey of (1S,3S)-6-chloro-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is HMKSCEIOACZZNP-OQRWROFFSA-N. The full InChI is InChI=1S/C28H32ClF4N3O/c1-16-9-21-20-10-17(29)5-6-24(20)34-26(21)27(36(16)15-28(2,3)33)25-22(31)11-18(12-23(25)32)37-19-13-35(14-19)8-4-7-30/h5-6,10-12,16,19,27,34H,4,7-9,13-15H2,1-3H3/t16-,27-/m0/s1.
What are the key properties of (1S,3S)-6-chloro-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1S,3S)-6-chloro-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 538.03 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-6-chloro-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 121411007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).