1-bromo-2,3-bis(4-methylphenyl)indolizine-7-carbonitrile

C23H17BrN2 — CID 16727578

IUPAC1-bromo-2,3-bis(4-methylphenyl)indolizine-7-carbonitrile
SMILESCc1ccc(-c2c(Br)c3cc(C#N)ccn3c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H17BrN2/c1-15-3-7-18(8-4-15)21-22(24)20-13-17(14-25)11-12-26(20)23(21)19-9-5-16(2)6-10-19/h3-13H,1-2H3
InChIKeyDRPFOYMSPXTNLX-UHFFFAOYSA-N
MW401.31 g/mol
LogP6.52
Rot. Bonds2

About 1-bromo-2,3-bis(4-methylphenyl)indolizine-7-carbonitrile

1-bromo-2,3-bis(4-methylphenyl)indolizine-7-carbonitrile (PubChem CID 16727578) has the molecular formula C23H17BrN2 and a molecular weight of 401.31 g/mol. Its IUPAC name is 1-bromo-2,3-bis(4-methylphenyl)indolizine-7-carbonitrile.

Molecular Properties

Compound Name1-bromo-2,3-bis(4-methylphenyl)indolizine-7-carbonitrile
PubChem CID16727578
Molecular FormulaC23H17BrN2
Molecular Weight401.31 g/mol
Exact Mass400.06
IUPAC Name1-bromo-2,3-bis(4-methylphenyl)indolizine-7-carbonitrile
SMILESCc1ccc(-c2c(Br)c3cc(C#N)ccn3c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H17BrN2/c1-15-3-7-18(8-4-15)21-22(24)20-13-17(14-25)11-12-26(20)23(21)19-9-5-16(2)6-10-19/h3-13H,1-2H3
InChIKeyDRPFOYMSPXTNLX-UHFFFAOYSA-N
XLogP6.52
TPSA28.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.31
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-Methylphenyl)indolizine
CID 346948
5-Methyl-2-phenyl-indolizine
CID 610180
Benzindopyrine
CID 21770
1H-Indole, 1-(phenylmethyl)-3-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)-
CID 563919
4-(4-Cyanophenyl)-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carbonitrile
CID 10308517
1-Methyl-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-butyl]-1H-indole
CID 10474937
8-bromo-2-methyl-5-(2-(pyridin-2-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54582939
1-methyl-2-pyridin-3-yl-1H-indole-3-carbonitrile
CID 58215779
1-Benzyl-1H-indole-3-carbonitrile
CID 755331
4-[5-(4-Pentylphenyl)pyridin-2-yl]benzonitrile
CID 640057
2-(4-Bromophenyl)indolizine
CID 346940
2-Methylindolizine-6-carbonitrile
CID 593368

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-bis(4-methylphenyl)indolizine-7-carbonitrile?
The IUPAC name of 1-bromo-2,3-bis(4-methylphenyl)indolizine-7-carbonitrile (CID 16727578) is 1-bromo-2,3-bis(4-methylphenyl)indolizine-7-carbonitrile.
What is the SMILES notation for 1-bromo-2,3-bis(4-methylphenyl)indolizine-7-carbonitrile?
The canonical SMILES for 1-bromo-2,3-bis(4-methylphenyl)indolizine-7-carbonitrile is Cc1ccc(-c2c(Br)c3cc(C#N)ccn3c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 1-bromo-2,3-bis(4-methylphenyl)indolizine-7-carbonitrile?
The InChIKey is DRPFOYMSPXTNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2/c1-15-3-7-18(8-4-15)21-22(24)20-13-17(14-25)11-12-26(20)23(21)19-9-5-16(2)6-10-19/h3-13H,1-2H3.
What are the key properties of 1-bromo-2,3-bis(4-methylphenyl)indolizine-7-carbonitrile?
1-bromo-2,3-bis(4-methylphenyl)indolizine-7-carbonitrile has a molecular weight of 401.31 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-bis(4-methylphenyl)indolizine-7-carbonitrile is sourced from PubChem (CID 16727578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).