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

C27H32N4O2 — CID 90739785

IUPAC1-[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
SMILESC=CC(=O)N1CCc2c(n(CCN3CCN(c4ccccc4OC)CC3)c3ccccc23)C1
InChIInChI=1S/C27H32N4O2/c1-3-27(32)30-13-12-22-21-8-4-5-9-23(21)31(25(22)20-30)19-16-28-14-17-29(18-15-28)24-10-6-7-11-26(24)33-2/h3-11H,1,12-20H2,2H3
InChIKeyKJMGEVPIBATTBG-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.54
Rot. Bonds6

About 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

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 (PubChem CID 90739785) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID90739785
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name1-[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
SMILESC=CC(=O)N1CCc2c(n(CCN3CCN(c4ccccc4OC)CC3)c3ccccc23)C1
InChIInChI=1S/C27H32N4O2/c1-3-27(32)30-13-12-22-21-8-4-5-9-23(21)31(25(22)20-30)19-16-28-14-17-29(18-15-28)24-10-6-7-11-26(24)33-2/h3-11H,1,12-20H2,2H3
InChIKeyKJMGEVPIBATTBG-UHFFFAOYSA-N
XLogP3.54
TPSA40.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone
CID 141242869
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
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110688170
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
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 92987474
1-(2-(18F)fluoroethyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione
CID 54755411
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-methylindol-3-yl)methanone
CID 9034036
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol;dihydrochloride
CID 71671571

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCc2c(n(CCN3CCN(c4ccccc4OC)CC3)c3ccccc23)C1.
What is the InChIKey of 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?
The InChIKey is KJMGEVPIBATTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-3-27(32)30-13-12-22-21-8-4-5-9-23(21)31(25(22)20-30)19-16-28-14-17-29(18-15-28)24-10-6-7-11-26(24)33-2/h3-11H,1,12-20H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 444.58 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90739785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).