[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(3-methoxyphenyl)methanone

C30H32N4O2 — CID 57433178

IUPAC[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2c3ccccc3CCC2CN2CCN(c3cccc4[nH]ccc34)CC2)c1
InChIInChI=1S/C30H32N4O2/c1-36-25-8-4-7-23(20-25)30(35)34-24(13-12-22-6-2-3-10-28(22)34)21-32-16-18-33(19-17-32)29-11-5-9-27-26(29)14-15-31-27/h2-11,14-15,20,24,31H,12-13,16-19,21H2,1H3
InChIKeyTWQYPKYIPIYLNI-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.96
Rot. Bonds5

About [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(3-methoxyphenyl)methanone

[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 57433178) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID57433178
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC Name[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2c3ccccc3CCC2CN2CCN(c3cccc4[nH]ccc34)CC2)c1
InChIInChI=1S/C30H32N4O2/c1-36-25-8-4-7-23(20-25)30(35)34-24(13-12-22-6-2-3-10-28(22)34)21-32-16-18-33(19-17-32)29-11-5-9-27-26(29)14-15-31-27/h2-11,14-15,20,24,31H,12-13,16-19,21H2,1H3
InChIKeyTWQYPKYIPIYLNI-UHFFFAOYSA-N
XLogP4.96
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(3-methoxyphenyl)methanone (CID 57433178) is [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2c3ccccc3CCC2CN2CCN(c3cccc4[nH]ccc34)CC2)c1.
What is the InChIKey of [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is TWQYPKYIPIYLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-36-25-8-4-7-23(20-25)30(35)34-24(13-12-22-6-2-3-10-28(22)34)21-32-16-18-33(19-17-32)29-11-5-9-27-26(29)14-15-31-27/h2-11,14-15,20,24,31H,12-13,16-19,21H2,1H3.
What are the key properties of [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(3-methoxyphenyl)methanone?
[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 480.61 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 57433178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).