N-[[3-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine

C27H25N3O4 — CID 154632629

IUPACN-[[3-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
SMILESCOc1cc(Oc2cccc(CNc3cc4c(cn3)[nH]c3ccccc34)c2)cc(OC)c1OC
InChIInChI=1S/C27H25N3O4/c1-31-24-12-19(13-25(32-2)27(24)33-3)34-18-8-6-7-17(11-18)15-28-26-14-21-20-9-4-5-10-22(20)30-23(21)16-29-26/h4-14,16,30H,15H2,1-3H3,(H,28,29)
InChIKeyCNKZHOHYKWCGTD-UHFFFAOYSA-N
MW455.51 g/mol
LogP6.15
Rot. Bonds8

About N-[[3-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine

N-[[3-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine (PubChem CID 154632629) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[[3-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine.

Molecular Properties

Compound NameN-[[3-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
PubChem CID154632629
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC NameN-[[3-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
SMILESCOc1cc(Oc2cccc(CNc3cc4c(cn3)[nH]c3ccccc34)c2)cc(OC)c1OC
InChIInChI=1S/C27H25N3O4/c1-31-24-12-19(13-25(32-2)27(24)33-3)34-18-8-6-7-17(11-18)15-28-26-14-21-20-9-4-5-10-22(20)30-23(21)16-29-26/h4-14,16,30H,15H2,1-3H3,(H,28,29)
InChIKeyCNKZHOHYKWCGTD-UHFFFAOYSA-N
XLogP6.15
TPSA77.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine?
The IUPAC name of N-[[3-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine (CID 154632629) is N-[[3-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine.
What is the SMILES notation for N-[[3-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine?
The canonical SMILES for N-[[3-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine is COc1cc(Oc2cccc(CNc3cc4c(cn3)[nH]c3ccccc34)c2)cc(OC)c1OC.
What is the InChIKey of N-[[3-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine?
The InChIKey is CNKZHOHYKWCGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-31-24-12-19(13-25(32-2)27(24)33-3)34-18-8-6-7-17(11-18)15-28-26-14-21-20-9-4-5-10-22(20)30-23(21)16-29-26/h4-14,16,30H,15H2,1-3H3,(H,28,29).
What are the key properties of N-[[3-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine?
N-[[3-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine has a molecular weight of 455.51 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine is sourced from PubChem (CID 154632629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).