1-[4-[4-[2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-3-carbonyl]piperazin-1-yl]phenyl]ethanone

C27H29N3O3 — CID 56564350

IUPAC1-[4-[4-[2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-3-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3ccoc3CN3c4ccccc4CC3C)CC2)cc1
InChIInChI=1S/C27H29N3O3/c1-19-17-22-5-3-4-6-25(22)30(19)18-26-24(11-16-33-26)27(32)29-14-12-28(13-15-29)23-9-7-21(8-10-23)20(2)31/h3-11,16,19H,12-15,17-18H2,1-2H3
InChIKeyRNISNLWQOAVJJE-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.40
Rot. Bonds5

About 1-[4-[4-[2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-3-carbonyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-3-carbonyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 56564350) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[4-[4-[2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-3-carbonyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-3-carbonyl]piperazin-1-yl]phenyl]ethanone
PubChem CID56564350
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name1-[4-[4-[2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-3-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3ccoc3CN3c4ccccc4CC3C)CC2)cc1
InChIInChI=1S/C27H29N3O3/c1-19-17-22-5-3-4-6-25(22)30(19)18-26-24(11-16-33-26)27(32)29-14-12-28(13-15-29)23-9-7-21(8-10-23)20(2)31/h3-11,16,19H,12-15,17-18H2,1-2H3
InChIKeyRNISNLWQOAVJJE-UHFFFAOYSA-N
XLogP4.40
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-3-carbonyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-3-carbonyl]piperazin-1-yl]phenyl]ethanone (CID 56564350) is 1-[4-[4-[2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-3-carbonyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-3-carbonyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-3-carbonyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3ccoc3CN3c4ccccc4CC3C)CC2)cc1.
What is the InChIKey of 1-[4-[4-[2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-3-carbonyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is RNISNLWQOAVJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-19-17-22-5-3-4-6-25(22)30(19)18-26-24(11-16-33-26)27(32)29-14-12-28(13-15-29)23-9-7-21(8-10-23)20(2)31/h3-11,16,19H,12-15,17-18H2,1-2H3.
What are the key properties of 1-[4-[4-[2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-3-carbonyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-3-carbonyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 443.55 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-3-carbonyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 56564350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).