(1-methylindol-5-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone

C22H18F3N3O2 — CID 56762401

IUPAC(1-methylindol-5-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone
SMILESCn1ccc2cc(C(=O)N3CCc4[nH]c5ccc(OC(F)(F)F)cc5c4C3)ccc21
InChIInChI=1S/C22H18F3N3O2/c1-27-8-6-13-10-14(2-5-20(13)27)21(29)28-9-7-19-17(12-28)16-11-15(30-22(23,24)25)3-4-18(16)26-19/h2-6,8,10-11,26H,7,9,12H2,1H3
InChIKeyHIACLQHSLVTRBK-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.76
Rot. Bonds2

About (1-methylindol-5-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone

(1-methylindol-5-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone (PubChem CID 56762401) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is (1-methylindol-5-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(1-methylindol-5-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone
PubChem CID56762401
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name(1-methylindol-5-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone
SMILESCn1ccc2cc(C(=O)N3CCc4[nH]c5ccc(OC(F)(F)F)cc5c4C3)ccc21
InChIInChI=1S/C22H18F3N3O2/c1-27-8-6-13-10-14(2-5-20(13)27)21(29)28-9-7-19-17(12-28)16-11-15(30-22(23,24)25)3-4-18(16)26-19/h2-6,8,10-11,26H,7,9,12H2,1H3
InChIKeyHIACLQHSLVTRBK-UHFFFAOYSA-N
XLogP4.76
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.76
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 (1-methylindol-5-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone?
The IUPAC name of (1-methylindol-5-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone (CID 56762401) is (1-methylindol-5-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone.
What is the SMILES notation for (1-methylindol-5-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone?
The canonical SMILES for (1-methylindol-5-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone is Cn1ccc2cc(C(=O)N3CCc4[nH]c5ccc(OC(F)(F)F)cc5c4C3)ccc21.
What is the InChIKey of (1-methylindol-5-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone?
The InChIKey is HIACLQHSLVTRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c1-27-8-6-13-10-14(2-5-20(13)27)21(29)28-9-7-19-17(12-28)16-11-15(30-22(23,24)25)3-4-18(16)26-19/h2-6,8,10-11,26H,7,9,12H2,1H3.
What are the key properties of (1-methylindol-5-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone?
(1-methylindol-5-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone has a molecular weight of 413.40 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylindol-5-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone is sourced from PubChem (CID 56762401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).