(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3,4-dimethylphenyl)methanone

C16H16Br2N2O — CID 112536771

IUPAC(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3[nH]c(Br)c(Br)c3C2)cc1C
InChIInChI=1S/C16H16Br2N2O/c1-9-3-4-11(7-10(9)2)16(21)20-6-5-13-12(8-20)14(17)15(18)19-13/h3-4,7,19H,5-6,8H2,1-2H3
InChIKeyPTZMMOKLFJEAMO-UHFFFAOYSA-N
MW412.13 g/mol
LogP4.36
Rot. Bonds1

About (2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3,4-dimethylphenyl)methanone

(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3,4-dimethylphenyl)methanone (PubChem CID 112536771) has the molecular formula C16H16Br2N2O and a molecular weight of 412.13 g/mol. Its IUPAC name is (2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3,4-dimethylphenyl)methanone
PubChem CID112536771
Molecular FormulaC16H16Br2N2O
Molecular Weight412.13 g/mol
Exact Mass409.96
IUPAC Name(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3[nH]c(Br)c(Br)c3C2)cc1C
InChIInChI=1S/C16H16Br2N2O/c1-9-3-4-11(7-10(9)2)16(21)20-6-5-13-12(8-20)14(17)15(18)19-13/h3-4,7,19H,5-6,8H2,1-2H3
InChIKeyPTZMMOKLFJEAMO-UHFFFAOYSA-N
XLogP4.36
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.13
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(2-methylphenyl)methanone
CID 112536709
(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3-methoxyphenyl)methanone
CID 112536701
2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081838
(2-chlorophenyl)-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)methanone
CID 112536715
1-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-methylbutan-1-one
CID 112536673
(4-bromophenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849584
4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
CID 62896266
1-(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)ethanone
CID 112536743
(3,4-dimethoxyphenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4839273
(3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089557
(3,4-dimethylphenyl)-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110814867
1-(4-hydroxy-3-methylbenzoyl)piperidin-3-one
CID 107676237

Frequently Asked Questions

What is the IUPAC name of (2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3,4-dimethylphenyl)methanone?
The IUPAC name of (2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3,4-dimethylphenyl)methanone (CID 112536771) is (2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for (2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3,4-dimethylphenyl)methanone?
The canonical SMILES for (2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2CCc3[nH]c(Br)c(Br)c3C2)cc1C.
What is the InChIKey of (2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3,4-dimethylphenyl)methanone?
The InChIKey is PTZMMOKLFJEAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2N2O/c1-9-3-4-11(7-10(9)2)16(21)20-6-5-13-12(8-20)14(17)15(18)19-13/h3-4,7,19H,5-6,8H2,1-2H3.
What are the key properties of (2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3,4-dimethylphenyl)methanone?
(2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3,4-dimethylphenyl)methanone has a molecular weight of 412.13 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dibromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 112536771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).