N-[[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine

C32H35N3O — CID 154632599

IUPACN-[[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
SMILESCC(C)(C)CC(C)(C)c1ccc(Oc2cccc(CNc3cc4c(cn3)[nH]c3ccccc34)c2)cc1
InChIInChI=1S/C32H35N3O/c1-31(2,3)21-32(4,5)23-13-15-24(16-14-23)36-25-10-8-9-22(17-25)19-33-30-18-27-26-11-6-7-12-28(26)35-29(27)20-34-30/h6-18,20,35H,19,21H2,1-5H3,(H,33,34)
InChIKeySDOZXFYWBDPGSB-UHFFFAOYSA-N
MW477.65 g/mol
LogP8.83
Rot. Bonds7

About N-[[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine

N-[[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine (PubChem CID 154632599) has the molecular formula C32H35N3O and a molecular weight of 477.65 g/mol. Its IUPAC name is N-[[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine.

Molecular Properties

Compound NameN-[[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
PubChem CID154632599
Molecular FormulaC32H35N3O
Molecular Weight477.65 g/mol
Exact Mass477.28
IUPAC NameN-[[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
SMILESCC(C)(C)CC(C)(C)c1ccc(Oc2cccc(CNc3cc4c(cn3)[nH]c3ccccc34)c2)cc1
InChIInChI=1S/C32H35N3O/c1-31(2,3)21-32(4,5)23-13-15-24(16-14-23)36-25-10-8-9-22(17-25)19-33-30-18-27-26-11-6-7-12-28(26)35-29(27)20-34-30/h6-18,20,35H,19,21H2,1-5H3,(H,33,34)
InChIKeySDOZXFYWBDPGSB-UHFFFAOYSA-N
XLogP8.83
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine?
The IUPAC name of N-[[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine (CID 154632599) is N-[[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine.
What is the SMILES notation for N-[[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine?
The canonical SMILES for N-[[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine is CC(C)(C)CC(C)(C)c1ccc(Oc2cccc(CNc3cc4c(cn3)[nH]c3ccccc34)c2)cc1.
What is the InChIKey of N-[[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine?
The InChIKey is SDOZXFYWBDPGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O/c1-31(2,3)21-32(4,5)23-13-15-24(16-14-23)36-25-10-8-9-22(17-25)19-33-30-18-27-26-11-6-7-12-28(26)35-29(27)20-34-30/h6-18,20,35H,19,21H2,1-5H3,(H,33,34).
What are the key properties of N-[[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine?
N-[[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine has a molecular weight of 477.65 g/mol, XLogP of 8.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine is sourced from PubChem (CID 154632599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).