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

C31H36N4O — CID 141242885

IUPAC2-benzyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCOc1ccccc1N1CCN(CCn2c3c(c4ccccc42)CN(Cc2ccccc2)CC3)CC1
InChIInChI=1S/C31H36N4O/c1-36-31-14-8-7-13-30(31)34-20-17-32(18-21-34)19-22-35-28-12-6-5-11-26(28)27-24-33(16-15-29(27)35)23-25-9-3-2-4-10-25/h2-14H,15-24H2,1H3
InChIKeyVVNRAODGOWXMNW-UHFFFAOYSA-N
MW480.66 g/mol
LogP5.03
Rot. Bonds7

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

2-benzyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 141242885) has the molecular formula C31H36N4O and a molecular weight of 480.66 g/mol. Its IUPAC name is 2-benzyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2-benzyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID141242885
Molecular FormulaC31H36N4O
Molecular Weight480.66 g/mol
Exact Mass480.29
IUPAC Name2-benzyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCOc1ccccc1N1CCN(CCn2c3c(c4ccccc42)CN(Cc2ccccc2)CC3)CC1
InChIInChI=1S/C31H36N4O/c1-36-31-14-8-7-13-30(31)34-20-17-32(18-21-34)19-22-35-28-12-6-5-11-26(28)27-24-33(16-15-29(27)35)23-25-9-3-2-4-10-25/h2-14H,15-24H2,1H3
InChIKeyVVNRAODGOWXMNW-UHFFFAOYSA-N
XLogP5.03
TPSA23.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 55.03
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

2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 141304369
1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone
CID 141242869
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
1-(2-hydroxyethyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]quinazoline-2,4-dione
CID 13387788
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464
1-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine
CID 127033889
1-(5-hydroxypentyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]quinazoline-2,4-dione
CID 13387790
6-benzyl-3-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 18474828
8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane
CID 91175369
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 46054193
1-(chloromethyl)-4-(2-methoxyphenyl)piperazine
CID 19434771
4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide
CID 70800165

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2-benzyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 141242885) is 2-benzyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2-benzyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2-benzyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is COc1ccccc1N1CCN(CCn2c3c(c4ccccc42)CN(Cc2ccccc2)CC3)CC1.
What is the InChIKey of 2-benzyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is VVNRAODGOWXMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O/c1-36-31-14-8-7-13-30(31)34-20-17-32(18-21-34)19-22-35-28-12-6-5-11-26(28)27-24-33(16-15-29(27)35)23-25-9-3-2-4-10-25/h2-14H,15-24H2,1H3.
What are the key properties of 2-benzyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
2-benzyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 480.66 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 141242885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).