3-[1-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propanenitrile

C20H21BrN6 — CID 166633981

IUPAC3-[1-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propanenitrile
SMILESN#CCCN1CCC2CCN(c3ncnc4[nH]c5cc(Br)ccc5c34)C2C1
InChIInChI=1S/C20H21BrN6/c21-14-2-3-15-16(10-14)25-19-18(15)20(24-12-23-19)27-9-5-13-4-8-26(7-1-6-22)11-17(13)27/h2-3,10,12-13,17H,1,4-5,7-9,11H2,(H,23,24,25)
InChIKeyXUKJDSXJNFJCMP-UHFFFAOYSA-N
MW425.33 g/mol
LogP3.69
Rot. Bonds3

About 3-[1-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propanenitrile

3-[1-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propanenitrile (PubChem CID 166633981) has the molecular formula C20H21BrN6 and a molecular weight of 425.33 g/mol. Its IUPAC name is 3-[1-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propanenitrile
PubChem CID166633981
Molecular FormulaC20H21BrN6
Molecular Weight425.33 g/mol
Exact Mass424.10
IUPAC Name3-[1-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propanenitrile
SMILESN#CCCN1CCC2CCN(c3ncnc4[nH]c5cc(Br)ccc5c34)C2C1
InChIInChI=1S/C20H21BrN6/c21-14-2-3-15-16(10-14)25-19-18(15)20(24-12-23-19)27-9-5-13-4-8-26(7-1-6-22)11-17(13)27/h2-3,10,12-13,17H,1,4-5,7-9,11H2,(H,23,24,25)
InChIKeyXUKJDSXJNFJCMP-UHFFFAOYSA-N
XLogP3.69
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propanenitrile?
The IUPAC name of 3-[1-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propanenitrile (CID 166633981) is 3-[1-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propanenitrile.
What is the SMILES notation for 3-[1-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propanenitrile?
The canonical SMILES for 3-[1-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propanenitrile is N#CCCN1CCC2CCN(c3ncnc4[nH]c5cc(Br)ccc5c34)C2C1.
What is the InChIKey of 3-[1-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propanenitrile?
The InChIKey is XUKJDSXJNFJCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6/c21-14-2-3-15-16(10-14)25-19-18(15)20(24-12-23-19)27-9-5-13-4-8-26(7-1-6-22)11-17(13)27/h2-3,10,12-13,17H,1,4-5,7-9,11H2,(H,23,24,25).
What are the key properties of 3-[1-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propanenitrile?
3-[1-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propanenitrile has a molecular weight of 425.33 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propanenitrile is sourced from PubChem (CID 166633981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).