(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C30H37F4N3O — CID 121410656

IUPAC(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC[C@H](C)N3CC[C@@H](CF)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C30H37F4N3O/c1-18-11-23-22-7-5-6-8-26(22)35-28(23)29(37(18)17-30(3,4)34)27-24(32)12-21(13-25(27)33)38-16-19(2)36-10-9-20(14-31)15-36/h5-8,12-13,18-20,29,35H,9-11,14-17H2,1-4H3/t18-,19+,20+,29-/m1/s1
InChIKeyNYLZWQVRLPAJQO-SRKDIHCLSA-N
MW531.64 g/mol
LogP6.59
Rot. Bonds8

About (1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 121410656) has the molecular formula C30H37F4N3O and a molecular weight of 531.64 g/mol. Its IUPAC name is (1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID121410656
Molecular FormulaC30H37F4N3O
Molecular Weight531.64 g/mol
Exact Mass531.29
IUPAC Name(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC[C@H](C)N3CC[C@@H](CF)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C30H37F4N3O/c1-18-11-23-22-7-5-6-8-26(22)35-28(23)29(37(18)17-30(3,4)34)27-24(32)12-21(13-25(27)33)38-16-19(2)36-10-9-20(14-31)15-36/h5-8,12-13,18-20,29,35H,9-11,14-17H2,1-4H3/t18-,19+,20+,29-/m1/s1
InChIKeyNYLZWQVRLPAJQO-SRKDIHCLSA-N
XLogP6.59
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 121410656) is (1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC[C@H](C)N3CC[C@@H](CF)C3)cc2F)N1CC(C)(C)F.
What is the InChIKey of (1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is NYLZWQVRLPAJQO-SRKDIHCLSA-N. The full InChI is InChI=1S/C30H37F4N3O/c1-18-11-23-22-7-5-6-8-26(22)35-28(23)29(37(18)17-30(3,4)34)27-24(32)12-21(13-25(27)33)38-16-19(2)36-10-9-20(14-31)15-36/h5-8,12-13,18-20,29,35H,9-11,14-17H2,1-4H3/t18-,19+,20+,29-/m1/s1.
What are the key properties of (1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 531.64 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 121410656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).