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

C21H18BrN3O — CID 56763650

IUPAC(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-methylindol-4-yl)methanone
SMILESCn1ccc2c(C(=O)N3CCc4[nH]c5c(Br)cccc5c4C3)cccc21
InChIInChI=1S/C21H18BrN3O/c1-24-10-8-13-15(5-3-7-19(13)24)21(26)25-11-9-18-16(12-25)14-4-2-6-17(22)20(14)23-18/h2-8,10,23H,9,11-12H2,1H3
InChIKeyBLWALLMIHMSNGU-UHFFFAOYSA-N
MW408.30 g/mol
LogP4.62
Rot. Bonds1

About (6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-methylindol-4-yl)methanone

(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-methylindol-4-yl)methanone (PubChem CID 56763650) has the molecular formula C21H18BrN3O and a molecular weight of 408.30 g/mol. Its IUPAC name is (6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-methylindol-4-yl)methanone.

Molecular Properties

Compound Name(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-methylindol-4-yl)methanone
PubChem CID56763650
Molecular FormulaC21H18BrN3O
Molecular Weight408.30 g/mol
Exact Mass407.06
IUPAC Name(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-methylindol-4-yl)methanone
SMILESCn1ccc2c(C(=O)N3CCc4[nH]c5c(Br)cccc5c4C3)cccc21
InChIInChI=1S/C21H18BrN3O/c1-24-10-8-13-15(5-3-7-19(13)24)21(26)25-11-9-18-16(12-25)14-4-2-6-17(22)20(14)23-18/h2-8,10,23H,9,11-12H2,1H3
InChIKeyBLWALLMIHMSNGU-UHFFFAOYSA-N
XLogP4.62
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
CID 42568678
1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(2,5-dimethylpyrrol-1-yl)ethanone
CID 127252975
(1-methylindol-4-yl)-(2-methyl-3-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methanone
CID 146457330
(2S)-1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(tetrazol-1-yl)propan-1-one
CID 125434025
1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(cyclopropylmethoxy)ethanone
CID 51125184
(1,1-dioxo-1,4-thiazinan-4-yl)-(1-methylindol-4-yl)methanone
CID 71879331
6-bromo-N-(2-thiophen-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 75416966
(2,3-dimethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 17464183
(1-methylindol-3-yl)-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methanone
CID 56762839
methyl 2-(3-methylbut-2-enoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate
CID 31894582
2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one
CID 46981603
(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(2-methylphenyl)methanone
CID 112536709

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-methylindol-4-yl)methanone?
The IUPAC name of (6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-methylindol-4-yl)methanone (CID 56763650) is (6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-methylindol-4-yl)methanone.
What is the SMILES notation for (6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-methylindol-4-yl)methanone?
The canonical SMILES for (6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-methylindol-4-yl)methanone is Cn1ccc2c(C(=O)N3CCc4[nH]c5c(Br)cccc5c4C3)cccc21.
What is the InChIKey of (6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-methylindol-4-yl)methanone?
The InChIKey is BLWALLMIHMSNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O/c1-24-10-8-13-15(5-3-7-19(13)24)21(26)25-11-9-18-16(12-25)14-4-2-6-17(22)20(14)23-18/h2-8,10,23H,9,11-12H2,1H3.
What are the key properties of (6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-methylindol-4-yl)methanone?
(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-methylindol-4-yl)methanone has a molecular weight of 408.30 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-methylindol-4-yl)methanone is sourced from PubChem (CID 56763650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).