N-(3-bromophenyl)-9-methylpyrimido[4,5-b]indol-4-amine

C17H13BrN4 — CID 5328393

IUPACN-(3-bromophenyl)-9-methylpyrimido[4,5-b]indol-4-amine
SMILESCn1c2ccccc2c2c(Nc3cccc(Br)c3)ncnc21
InChIInChI=1S/C17H13BrN4/c1-22-14-8-3-2-7-13(14)15-16(19-10-20-17(15)22)21-12-6-4-5-11(18)9-12/h2-10H,1H3,(H,19,20,21)
InChIKeyCNNGEQBPRIKBIC-UHFFFAOYSA-N
MW353.22 g/mol
LogP4.63
Rot. Bonds2

About N-(3-bromophenyl)-9-methylpyrimido[4,5-b]indol-4-amine

N-(3-bromophenyl)-9-methylpyrimido[4,5-b]indol-4-amine (PubChem CID 5328393) has the molecular formula C17H13BrN4 and a molecular weight of 353.22 g/mol. Its IUPAC name is N-(3-bromophenyl)-9-methylpyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-9-methylpyrimido[4,5-b]indol-4-amine
PubChem CID5328393
Molecular FormulaC17H13BrN4
Molecular Weight353.22 g/mol
Exact Mass352.03
IUPAC NameN-(3-bromophenyl)-9-methylpyrimido[4,5-b]indol-4-amine
SMILESCn1c2ccccc2c2c(Nc3cccc(Br)c3)ncnc21
InChIInChI=1S/C17H13BrN4/c1-22-14-8-3-2-7-13(14)15-16(19-10-20-17(15)22)21-12-6-4-5-11(18)9-12/h2-10H,1H3,(H,19,20,21)
InChIKeyCNNGEQBPRIKBIC-UHFFFAOYSA-N
XLogP4.63
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-9-methylpyrimido[4,5-b]indol-4-amine?
The IUPAC name of N-(3-bromophenyl)-9-methylpyrimido[4,5-b]indol-4-amine (CID 5328393) is N-(3-bromophenyl)-9-methylpyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-9-methylpyrimido[4,5-b]indol-4-amine?
The canonical SMILES for N-(3-bromophenyl)-9-methylpyrimido[4,5-b]indol-4-amine is Cn1c2ccccc2c2c(Nc3cccc(Br)c3)ncnc21.
What is the InChIKey of N-(3-bromophenyl)-9-methylpyrimido[4,5-b]indol-4-amine?
The InChIKey is CNNGEQBPRIKBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4/c1-22-14-8-3-2-7-13(14)15-16(19-10-20-17(15)22)21-12-6-4-5-11(18)9-12/h2-10H,1H3,(H,19,20,21).
What are the key properties of N-(3-bromophenyl)-9-methylpyrimido[4,5-b]indol-4-amine?
N-(3-bromophenyl)-9-methylpyrimido[4,5-b]indol-4-amine has a molecular weight of 353.22 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-9-methylpyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 5328393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).