3-(1-methylindol-3-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one

C22H23N3O2 — CID 141376556

IUPAC3-(1-methylindol-3-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
SMILESCn1cc(C2Cc3ccc(N4CCNCC4)cc3OC2=O)c2ccccc21
InChIInChI=1S/C22H23N3O2/c1-24-14-19(17-4-2-3-5-20(17)24)18-12-15-6-7-16(13-21(15)27-22(18)26)25-10-8-23-9-11-25/h2-7,13-14,18,23H,8-12H2,1H3
InChIKeyXMRMADLIWMYUAT-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.83
Rot. Bonds2

About 3-(1-methylindol-3-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one

3-(1-methylindol-3-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one (PubChem CID 141376556) has the molecular formula C22H23N3O2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-(1-methylindol-3-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
PubChem CID141376556
Molecular FormulaC22H23N3O2
Molecular Weight361.44 g/mol
Exact Mass361.18
IUPAC Name3-(1-methylindol-3-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
SMILESCn1cc(C2Cc3ccc(N4CCNCC4)cc3OC2=O)c2ccccc21
InChIInChI=1S/C22H23N3O2/c1-24-14-19(17-4-2-3-5-20(17)24)18-12-15-6-7-16(13-21(15)27-22(18)26)25-10-8-23-9-11-25/h2-7,13-14,18,23H,8-12H2,1H3
InChIKeyXMRMADLIWMYUAT-UHFFFAOYSA-N
XLogP2.83
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylindol-3-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one?
The IUPAC name of 3-(1-methylindol-3-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one (CID 141376556) is 3-(1-methylindol-3-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-(1-methylindol-3-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-(1-methylindol-3-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one is Cn1cc(C2Cc3ccc(N4CCNCC4)cc3OC2=O)c2ccccc21.
What is the InChIKey of 3-(1-methylindol-3-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one?
The InChIKey is XMRMADLIWMYUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-24-14-19(17-4-2-3-5-20(17)24)18-12-15-6-7-16(13-21(15)27-22(18)26)25-10-8-23-9-11-25/h2-7,13-14,18,23H,8-12H2,1H3.
What are the key properties of 3-(1-methylindol-3-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one?
3-(1-methylindol-3-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one has a molecular weight of 361.44 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-3-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 141376556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).