(3Z)-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C25H37N3O2 — CID 56526157

IUPAC(3Z)-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C\C(=O)CN2CCC(CCN3CCOCC3)CC2)C(C)(C)c2ccccc21
InChIInChI=1S/C25H37N3O2/c1-25(2)22-6-4-5-7-23(22)26(3)24(25)18-21(29)19-28-12-9-20(10-13-28)8-11-27-14-16-30-17-15-27/h4-7,18,20H,8-17,19H2,1-3H3/b24-18-
InChIKeyYWUGSUPYNWVDFC-MOHJPFBDSA-N
MW411.59 g/mol
LogP3.30
Rot. Bonds6

About (3Z)-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3Z)-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 56526157) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is (3Z)-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3Z)-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID56526157
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Name(3Z)-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C\C(=O)CN2CCC(CCN3CCOCC3)CC2)C(C)(C)c2ccccc21
InChIInChI=1S/C25H37N3O2/c1-25(2)22-6-4-5-7-23(22)26(3)24(25)18-21(29)19-28-12-9-20(10-13-28)8-11-27-14-16-30-17-15-27/h4-7,18,20H,8-17,19H2,1-3H3/b24-18-
InChIKeyYWUGSUPYNWVDFC-MOHJPFBDSA-N
XLogP3.30
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3Z)-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 56526157) is (3Z)-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3Z)-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3Z)-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C\C(=O)CN2CCC(CCN3CCOCC3)CC2)C(C)(C)c2ccccc21.
What is the InChIKey of (3Z)-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is YWUGSUPYNWVDFC-MOHJPFBDSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-25(2)22-6-4-5-7-23(22)26(3)24(25)18-21(29)19-28-12-9-20(10-13-28)8-11-27-14-16-30-17-15-27/h4-7,18,20H,8-17,19H2,1-3H3/b24-18-.
What are the key properties of (3Z)-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3Z)-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 411.59 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 56526157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).