N-[[3-[(4-methoxyphenyl)methoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine

C26H23N3O2 — CID 154632600

IUPACN-[[3-[(4-methoxyphenyl)methoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
SMILESCOc1ccc(COc2cccc(CNc3cc4c(cn3)[nH]c3ccccc34)c2)cc1
InChIInChI=1S/C26H23N3O2/c1-30-20-11-9-18(10-12-20)17-31-21-6-4-5-19(13-21)15-27-26-14-23-22-7-2-3-8-24(22)29-25(23)16-28-26/h2-14,16,29H,15,17H2,1H3,(H,27,28)
InChIKeyJEYMUAJEOIRKGY-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.92
Rot. Bonds7

About N-[[3-[(4-methoxyphenyl)methoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine

N-[[3-[(4-methoxyphenyl)methoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine (PubChem CID 154632600) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[[3-[(4-methoxyphenyl)methoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine.

Molecular Properties

Compound NameN-[[3-[(4-methoxyphenyl)methoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
PubChem CID154632600
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC NameN-[[3-[(4-methoxyphenyl)methoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
SMILESCOc1ccc(COc2cccc(CNc3cc4c(cn3)[nH]c3ccccc34)c2)cc1
InChIInChI=1S/C26H23N3O2/c1-30-20-11-9-18(10-12-20)17-31-21-6-4-5-19(13-21)15-27-26-14-23-22-7-2-3-8-24(22)29-25(23)16-28-26/h2-14,16,29H,15,17H2,1H3,(H,27,28)
InChIKeyJEYMUAJEOIRKGY-UHFFFAOYSA-N
XLogP5.92
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-methoxyphenyl)methoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine?
The IUPAC name of N-[[3-[(4-methoxyphenyl)methoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine (CID 154632600) is N-[[3-[(4-methoxyphenyl)methoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine.
What is the SMILES notation for N-[[3-[(4-methoxyphenyl)methoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine?
The canonical SMILES for N-[[3-[(4-methoxyphenyl)methoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine is COc1ccc(COc2cccc(CNc3cc4c(cn3)[nH]c3ccccc34)c2)cc1.
What is the InChIKey of N-[[3-[(4-methoxyphenyl)methoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine?
The InChIKey is JEYMUAJEOIRKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-30-20-11-9-18(10-12-20)17-31-21-6-4-5-19(13-21)15-27-26-14-23-22-7-2-3-8-24(22)29-25(23)16-28-26/h2-14,16,29H,15,17H2,1H3,(H,27,28).
What are the key properties of N-[[3-[(4-methoxyphenyl)methoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine?
N-[[3-[(4-methoxyphenyl)methoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine has a molecular weight of 409.49 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-methoxyphenyl)methoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine is sourced from PubChem (CID 154632600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).