N-(4-bromo-3-methoxyphenyl)-9H-pyrido[2,3-b]indol-4-amine

C18H14BrN3O — CID 90654489

IUPACN-(4-bromo-3-methoxyphenyl)-9H-pyrido[2,3-b]indol-4-amine
SMILESCOc1cc(Nc2ccnc3[nH]c4ccccc4c23)ccc1Br
InChIInChI=1S/C18H14BrN3O/c1-23-16-10-11(6-7-13(16)19)21-15-8-9-20-18-17(15)12-4-2-3-5-14(12)22-18/h2-10H,1H3,(H2,20,21,22)
InChIKeyXGALLOCAQCEKSU-UHFFFAOYSA-N
MW368.23 g/mol
LogP5.23
Rot. Bonds3

About N-(4-bromo-3-methoxyphenyl)-9H-pyrido[2,3-b]indol-4-amine

N-(4-bromo-3-methoxyphenyl)-9H-pyrido[2,3-b]indol-4-amine (PubChem CID 90654489) has the molecular formula C18H14BrN3O and a molecular weight of 368.23 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-9H-pyrido[2,3-b]indol-4-amine.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-9H-pyrido[2,3-b]indol-4-amine
PubChem CID90654489
Molecular FormulaC18H14BrN3O
Molecular Weight368.23 g/mol
Exact Mass367.03
IUPAC NameN-(4-bromo-3-methoxyphenyl)-9H-pyrido[2,3-b]indol-4-amine
SMILESCOc1cc(Nc2ccnc3[nH]c4ccccc4c23)ccc1Br
InChIInChI=1S/C18H14BrN3O/c1-23-16-10-11(6-7-13(16)19)21-15-8-9-20-18-17(15)12-4-2-3-5-14(12)22-18/h2-10H,1H3,(H2,20,21,22)
InChIKeyXGALLOCAQCEKSU-UHFFFAOYSA-N
XLogP5.23
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.23
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-9H-pyrido[2,3-b]indol-4-amine?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-9H-pyrido[2,3-b]indol-4-amine (CID 90654489) is N-(4-bromo-3-methoxyphenyl)-9H-pyrido[2,3-b]indol-4-amine.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-9H-pyrido[2,3-b]indol-4-amine?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-9H-pyrido[2,3-b]indol-4-amine is COc1cc(Nc2ccnc3[nH]c4ccccc4c23)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-9H-pyrido[2,3-b]indol-4-amine?
The InChIKey is XGALLOCAQCEKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O/c1-23-16-10-11(6-7-13(16)19)21-15-8-9-20-18-17(15)12-4-2-3-5-14(12)22-18/h2-10H,1H3,(H2,20,21,22).
What are the key properties of N-(4-bromo-3-methoxyphenyl)-9H-pyrido[2,3-b]indol-4-amine?
N-(4-bromo-3-methoxyphenyl)-9H-pyrido[2,3-b]indol-4-amine has a molecular weight of 368.23 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-9H-pyrido[2,3-b]indol-4-amine is sourced from PubChem (CID 90654489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).