5-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9H-pyrido[2,3-b]indol-3-yl]pentan-1-amine

C29H37N5O — CID 66766203

IUPAC5-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9H-pyrido[2,3-b]indol-3-yl]pentan-1-amine
SMILESCN1CCN(CCOc2ccc(-c3ccc4[nH]c5ncc(CCCCCN)cc5c4c3)cc2)CC1
InChIInChI=1S/C29H37N5O/c1-33-13-15-34(16-14-33)17-18-35-25-9-6-23(7-10-25)24-8-11-28-26(20-24)27-19-22(5-3-2-4-12-30)21-31-29(27)32-28/h6-11,19-21H,2-5,12-18,30H2,1H3,(H,31,32)
InChIKeyPXOYWEFIIOACAW-UHFFFAOYSA-N
MW471.65 g/mol
LogP4.68
Rot. Bonds10

About 5-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9H-pyrido[2,3-b]indol-3-yl]pentan-1-amine

5-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9H-pyrido[2,3-b]indol-3-yl]pentan-1-amine (PubChem CID 66766203) has the molecular formula C29H37N5O and a molecular weight of 471.65 g/mol. Its IUPAC name is 5-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9H-pyrido[2,3-b]indol-3-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9H-pyrido[2,3-b]indol-3-yl]pentan-1-amine
PubChem CID66766203
Molecular FormulaC29H37N5O
Molecular Weight471.65 g/mol
Exact Mass471.30
IUPAC Name5-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9H-pyrido[2,3-b]indol-3-yl]pentan-1-amine
SMILESCN1CCN(CCOc2ccc(-c3ccc4[nH]c5ncc(CCCCCN)cc5c4c3)cc2)CC1
InChIInChI=1S/C29H37N5O/c1-33-13-15-34(16-14-33)17-18-35-25-9-6-23(7-10-25)24-8-11-28-26(20-24)27-19-22(5-3-2-4-12-30)21-31-29(27)32-28/h6-11,19-21H,2-5,12-18,30H2,1H3,(H,31,32)
InChIKeyPXOYWEFIIOACAW-UHFFFAOYSA-N
XLogP4.68
TPSA70.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9H-pyrido[2,3-b]indol-3-yl]pentan-1-amine?
The IUPAC name of 5-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9H-pyrido[2,3-b]indol-3-yl]pentan-1-amine (CID 66766203) is 5-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9H-pyrido[2,3-b]indol-3-yl]pentan-1-amine.
What is the SMILES notation for 5-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9H-pyrido[2,3-b]indol-3-yl]pentan-1-amine?
The canonical SMILES for 5-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9H-pyrido[2,3-b]indol-3-yl]pentan-1-amine is CN1CCN(CCOc2ccc(-c3ccc4[nH]c5ncc(CCCCCN)cc5c4c3)cc2)CC1.
What is the InChIKey of 5-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9H-pyrido[2,3-b]indol-3-yl]pentan-1-amine?
The InChIKey is PXOYWEFIIOACAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O/c1-33-13-15-34(16-14-33)17-18-35-25-9-6-23(7-10-25)24-8-11-28-26(20-24)27-19-22(5-3-2-4-12-30)21-31-29(27)32-28/h6-11,19-21H,2-5,12-18,30H2,1H3,(H,31,32).
What are the key properties of 5-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9H-pyrido[2,3-b]indol-3-yl]pentan-1-amine?
5-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9H-pyrido[2,3-b]indol-3-yl]pentan-1-amine has a molecular weight of 471.65 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-9H-pyrido[2,3-b]indol-3-yl]pentan-1-amine is sourced from PubChem (CID 66766203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).