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

C23H25N3O2 — CID 141376357

IUPAC3-(1-methylindol-3-yl)-7-(4-methylpiperazin-1-yl)-3,4-dihydrochromen-2-one
SMILESCN1CCN(c2ccc3c(c2)OC(=O)C(c2cn(C)c4ccccc24)C3)CC1
InChIInChI=1S/C23H25N3O2/c1-24-9-11-26(12-10-24)17-8-7-16-13-19(23(27)28-22(16)14-17)20-15-25(2)21-6-4-3-5-18(20)21/h3-8,14-15,19H,9-13H2,1-2H3
InChIKeyHTURJCOOJLYJHR-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.18
Rot. Bonds2

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

3-(1-methylindol-3-yl)-7-(4-methylpiperazin-1-yl)-3,4-dihydrochromen-2-one (PubChem CID 141376357) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)-7-(4-methylpiperazin-1-yl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-(1-methylindol-3-yl)-7-(4-methylpiperazin-1-yl)-3,4-dihydrochromen-2-one
PubChem CID141376357
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name3-(1-methylindol-3-yl)-7-(4-methylpiperazin-1-yl)-3,4-dihydrochromen-2-one
SMILESCN1CCN(c2ccc3c(c2)OC(=O)C(c2cn(C)c4ccccc24)C3)CC1
InChIInChI=1S/C23H25N3O2/c1-24-9-11-26(12-10-24)17-8-7-16-13-19(23(27)28-22(16)14-17)20-15-25(2)21-6-4-3-5-18(20)21/h3-8,14-15,19H,9-13H2,1-2H3
InChIKeyHTURJCOOJLYJHR-UHFFFAOYSA-N
XLogP3.18
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
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-(4-methylpiperazin-1-yl)-3,4-dihydrochromen-2-one?
The IUPAC name of 3-(1-methylindol-3-yl)-7-(4-methylpiperazin-1-yl)-3,4-dihydrochromen-2-one (CID 141376357) is 3-(1-methylindol-3-yl)-7-(4-methylpiperazin-1-yl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-(1-methylindol-3-yl)-7-(4-methylpiperazin-1-yl)-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-(1-methylindol-3-yl)-7-(4-methylpiperazin-1-yl)-3,4-dihydrochromen-2-one is CN1CCN(c2ccc3c(c2)OC(=O)C(c2cn(C)c4ccccc24)C3)CC1.
What is the InChIKey of 3-(1-methylindol-3-yl)-7-(4-methylpiperazin-1-yl)-3,4-dihydrochromen-2-one?
The InChIKey is HTURJCOOJLYJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-24-9-11-26(12-10-24)17-8-7-16-13-19(23(27)28-22(16)14-17)20-15-25(2)21-6-4-3-5-18(20)21/h3-8,14-15,19H,9-13H2,1-2H3.
What are the key properties of 3-(1-methylindol-3-yl)-7-(4-methylpiperazin-1-yl)-3,4-dihydrochromen-2-one?
3-(1-methylindol-3-yl)-7-(4-methylpiperazin-1-yl)-3,4-dihydrochromen-2-one has a molecular weight of 375.47 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-3-yl)-7-(4-methylpiperazin-1-yl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 141376357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).