1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone

C26H32N4O2 — CID 141242869

IUPAC1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone
SMILESCOc1ccccc1N1CCN(CCn2c3c(c4ccccc42)CN(C(C)=O)CC3)CC1
InChIInChI=1S/C26H32N4O2/c1-20(31)29-12-11-24-22(19-29)21-7-3-4-8-23(21)30(24)18-15-27-13-16-28(17-14-27)25-9-5-6-10-26(25)32-2/h3-10H,11-19H2,1-2H3
InChIKeyNPYWHRVNIHYXEI-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.38
Rot. Bonds5

About 1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone

1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone (PubChem CID 141242869) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone
PubChem CID141242869
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone
SMILESCOc1ccccc1N1CCN(CCn2c3c(c4ccccc42)CN(C(C)=O)CC3)CC1
InChIInChI=1S/C26H32N4O2/c1-20(31)29-12-11-24-22(19-29)21-7-3-4-8-23(21)30(24)18-15-27-13-16-28(17-14-27)25-9-5-6-10-26(25)32-2/h3-10H,11-19H2,1-2H3
InChIKeyNPYWHRVNIHYXEI-UHFFFAOYSA-N
XLogP3.38
TPSA40.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-[9-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]prop-2-en-1-one
CID 90739785
2-benzyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 141242885
1-(2-hydroxyethyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]quinazoline-2,4-dione
CID 13387788
1-(5-hydroxypentyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]quinazoline-2,4-dione
CID 13387790
9-acetyl-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,9-diazaspiro[5.5]undecane-2,4-dione
CID 11201573
1-carbazol-9-yl-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one
CID 122498630
ethyl 6-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxoquinazolin-1-yl]hexanoate
CID 13387770
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
1-(2-(18F)fluoroethyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione
CID 54755411
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110688170
2-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]acetic acid
CID 174365848
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol;dihydrochloride
CID 71671571

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone (CID 141242869) is 1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone is COc1ccccc1N1CCN(CCn2c3c(c4ccccc42)CN(C(C)=O)CC3)CC1.
What is the InChIKey of 1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone?
The InChIKey is NPYWHRVNIHYXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-20(31)29-12-11-24-22(19-29)21-7-3-4-8-23(21)30(24)18-15-27-13-16-28(17-14-27)25-9-5-6-10-26(25)32-2/h3-10H,11-19H2,1-2H3.
What are the key properties of 1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone?
1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone has a molecular weight of 432.57 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone is sourced from PubChem (CID 141242869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).