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

C22H18F3N3O2 — CID 56762839

IUPAC(1-methylindol-3-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone
SMILESCn1cc(C(=O)N2CCc3[nH]c4ccc(OC(F)(F)F)cc4c3C2)c2ccccc21
InChIInChI=1S/C22H18F3N3O2/c1-27-11-17(14-4-2-3-5-20(14)27)21(29)28-9-8-19-16(12-28)15-10-13(30-22(23,24)25)6-7-18(15)26-19/h2-7,10-11,26H,8-9,12H2,1H3
InChIKeyYCBZBVXHUIMEEN-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.76
Rot. Bonds2

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

(1-methylindol-3-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone (PubChem CID 56762839) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is (1-methylindol-3-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(1-methylindol-3-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone
PubChem CID56762839
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name(1-methylindol-3-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone
SMILESCn1cc(C(=O)N2CCc3[nH]c4ccc(OC(F)(F)F)cc4c3C2)c2ccccc21
InChIInChI=1S/C22H18F3N3O2/c1-27-11-17(14-4-2-3-5-20(14)27)21(29)28-9-8-19-16(12-28)15-10-13(30-22(23,24)25)6-7-18(15)26-19/h2-7,10-11,26H,8-9,12H2,1H3
InChIKeyYCBZBVXHUIMEEN-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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Related Compounds

2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one
CID 46981603
4-methyl-2-pyrrol-1-yl-1-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pentan-1-one
CID 121240475
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylphenyl)methanone
CID 32836266
[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1-methylindol-3-yl)methanone
CID 46994611
[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 55791826
methyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 38497321
azetidin-1-yl-(1-methylindol-3-yl)methanone
CID 17458441
(1-methylindol-3-yl)-pyrrolidin-1-ylmethanone
CID 4207786
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-fluorophenyl)methanone
CID 32854805
methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(2-methylphenyl)methanone
CID 113090173

Frequently Asked Questions

What is the IUPAC name of (1-methylindol-3-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone?
The IUPAC name of (1-methylindol-3-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone (CID 56762839) is (1-methylindol-3-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone.
What is the SMILES notation for (1-methylindol-3-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone?
The canonical SMILES for (1-methylindol-3-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone is Cn1cc(C(=O)N2CCc3[nH]c4ccc(OC(F)(F)F)cc4c3C2)c2ccccc21.
What is the InChIKey of (1-methylindol-3-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone?
The InChIKey is YCBZBVXHUIMEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c1-27-11-17(14-4-2-3-5-20(14)27)21(29)28-9-8-19-16(12-28)15-10-13(30-22(23,24)25)6-7-18(15)26-19/h2-7,10-11,26H,8-9,12H2,1H3.
What are the key properties of (1-methylindol-3-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone?
(1-methylindol-3-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-3-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone is sourced from PubChem (CID 56762839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).