[4-[2-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone

C28H36N4O2 — CID 45486362

IUPAC[4-[2-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone
SMILESCCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@H]1CCc2c(O)cccc2C1
InChIInChI=1S/C28H36N4O2/c1-2-12-31(23-10-11-24-21(19-23)7-5-9-27(24)33)16-13-30-14-17-32(18-15-30)28(34)26-20-22-6-3-4-8-25(22)29-26/h3-9,20,23,29,33H,2,10-19H2,1H3/t23-/m0/s1
InChIKeyDQMMOHPPKACCQN-QHCPKHFHSA-N
MW460.62 g/mol
LogP3.90
Rot. Bonds7

About [4-[2-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone

[4-[2-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone (PubChem CID 45486362) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is [4-[2-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone
PubChem CID45486362
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Name[4-[2-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone
SMILESCCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@H]1CCc2c(O)cccc2C1
InChIInChI=1S/C28H36N4O2/c1-2-12-31(23-10-11-24-21(19-23)7-5-9-27(24)33)16-13-30-14-17-32(18-15-30)28(34)26-20-22-6-3-4-8-25(22)29-26/h3-9,20,23,29,33H,2,10-19H2,1H3/t23-/m0/s1
InChIKeyDQMMOHPPKACCQN-QHCPKHFHSA-N
XLogP3.90
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone?
The IUPAC name of [4-[2-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone (CID 45486362) is [4-[2-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone.
What is the SMILES notation for [4-[2-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone?
The canonical SMILES for [4-[2-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone is CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@H]1CCc2c(O)cccc2C1.
What is the InChIKey of [4-[2-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone?
The InChIKey is DQMMOHPPKACCQN-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-2-12-31(23-10-11-24-21(19-23)7-5-9-27(24)33)16-13-30-14-17-32(18-15-30)28(34)26-20-22-6-3-4-8-25(22)29-26/h3-9,20,23,29,33H,2,10-19H2,1H3/t23-/m0/s1.
What are the key properties of [4-[2-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone?
[4-[2-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone has a molecular weight of 460.62 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone is sourced from PubChem (CID 45486362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).