(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone

C22H22BrN3O3S — CID 43060960

IUPAC(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
SMILESCC1Cc2cc(C(=O)N3CCc4[nH]c5ccc(Br)cc5c4C3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C22H22BrN3O3S/c1-13-9-15-10-14(3-6-21(15)26(13)30(2,28)29)22(27)25-8-7-20-18(12-25)17-11-16(23)4-5-19(17)24-20/h3-6,10-11,13,24H,7-9,12H2,1-2H3
InChIKeyVCPFOXYRKSHADL-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.84
Rot. Bonds2

About (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone

(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone (PubChem CID 43060960) has the molecular formula C22H22BrN3O3S and a molecular weight of 488.41 g/mol. Its IUPAC name is (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone.

Molecular Properties

Compound Name(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
PubChem CID43060960
Molecular FormulaC22H22BrN3O3S
Molecular Weight488.41 g/mol
Exact Mass487.06
IUPAC Name(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
SMILESCC1Cc2cc(C(=O)N3CCc4[nH]c5ccc(Br)cc5c4C3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C22H22BrN3O3S/c1-13-9-15-10-14(3-6-21(15)26(13)30(2,28)29)22(27)25-8-7-20-18(12-25)17-11-16(23)4-5-19(17)24-20/h3-6,10-11,13,24H,7-9,12H2,1-2H3
InChIKeyVCPFOXYRKSHADL-UHFFFAOYSA-N
XLogP3.84
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.84
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

azocan-1-yl-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 51200417
azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9036686
(4-bromophenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849584
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 125146457
[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 42001064
[4-(4-fluorophenyl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9207276
[4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9207273
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 46522258
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 25379677
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-fluorophenyl)methanone
CID 32854805
[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55586978

Frequently Asked Questions

What is the IUPAC name of (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone?
The IUPAC name of (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone (CID 43060960) is (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone.
What is the SMILES notation for (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone?
The canonical SMILES for (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone is CC1Cc2cc(C(=O)N3CCc4[nH]c5ccc(Br)cc5c4C3)ccc2N1S(C)(=O)=O.
What is the InChIKey of (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone?
The InChIKey is VCPFOXYRKSHADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3S/c1-13-9-15-10-14(3-6-21(15)26(13)30(2,28)29)22(27)25-8-7-20-18(12-25)17-11-16(23)4-5-19(17)24-20/h3-6,10-11,13,24H,7-9,12H2,1-2H3.
What are the key properties of (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone?
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone has a molecular weight of 488.41 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone is sourced from PubChem (CID 43060960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).