(1S,3S)-3-methyl-2-prop-2-ynyl-1-(2,4,6-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C21H17F3N2 — CID 139446947

IUPAC(1S,3S)-3-methyl-2-prop-2-ynyl-1-(2,4,6-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC#CCN1[C@@H](c2c(F)cc(F)cc2F)c2[nH]c3ccccc3c2C[C@@H]1C
InChIInChI=1S/C21H17F3N2/c1-3-8-26-12(2)9-15-14-6-4-5-7-18(14)25-20(15)21(26)19-16(23)10-13(22)11-17(19)24/h1,4-7,10-12,21,25H,8-9H2,2H3/t12-,21-/m0/s1
InChIKeyBIFINLIRCKTJCP-QKVFXAPYSA-N
MW354.38 g/mol
LogP4.55
Rot. Bonds2

About (1S,3S)-3-methyl-2-prop-2-ynyl-1-(2,4,6-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1S,3S)-3-methyl-2-prop-2-ynyl-1-(2,4,6-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 139446947) has the molecular formula C21H17F3N2 and a molecular weight of 354.38 g/mol. Its IUPAC name is (1S,3S)-3-methyl-2-prop-2-ynyl-1-(2,4,6-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S,3S)-3-methyl-2-prop-2-ynyl-1-(2,4,6-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID139446947
Molecular FormulaC21H17F3N2
Molecular Weight354.38 g/mol
Exact Mass354.13
IUPAC Name(1S,3S)-3-methyl-2-prop-2-ynyl-1-(2,4,6-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC#CCN1[C@@H](c2c(F)cc(F)cc2F)c2[nH]c3ccccc3c2C[C@@H]1C
InChIInChI=1S/C21H17F3N2/c1-3-8-26-12(2)9-15-14-6-4-5-7-18(14)25-20(15)21(26)19-16(23)10-13(22)11-17(19)24/h1,4-7,10-12,21,25H,8-9H2,2H3/t12-,21-/m0/s1
InChIKeyBIFINLIRCKTJCP-QKVFXAPYSA-N
XLogP4.55
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-methyl-2-prop-2-ynyl-1-(2,4,6-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1S,3S)-3-methyl-2-prop-2-ynyl-1-(2,4,6-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 139446947) is (1S,3S)-3-methyl-2-prop-2-ynyl-1-(2,4,6-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1S,3S)-3-methyl-2-prop-2-ynyl-1-(2,4,6-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1S,3S)-3-methyl-2-prop-2-ynyl-1-(2,4,6-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is C#CCN1[C@@H](c2c(F)cc(F)cc2F)c2[nH]c3ccccc3c2C[C@@H]1C.
What is the InChIKey of (1S,3S)-3-methyl-2-prop-2-ynyl-1-(2,4,6-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is BIFINLIRCKTJCP-QKVFXAPYSA-N. The full InChI is InChI=1S/C21H17F3N2/c1-3-8-26-12(2)9-15-14-6-4-5-7-18(14)25-20(15)21(26)19-16(23)10-13(22)11-17(19)24/h1,4-7,10-12,21,25H,8-9H2,2H3/t12-,21-/m0/s1.
What are the key properties of (1S,3S)-3-methyl-2-prop-2-ynyl-1-(2,4,6-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1S,3S)-3-methyl-2-prop-2-ynyl-1-(2,4,6-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 354.38 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-methyl-2-prop-2-ynyl-1-(2,4,6-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 139446947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).