(3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C26H33N3O — CID 34943216

IUPAC(3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C\C(=O)CN2CCN(CCc3ccccc3)CC2)C(C)(C)c2ccccc21
InChIInChI=1S/C26H33N3O/c1-26(2)23-11-7-8-12-24(23)27(3)25(26)19-22(30)20-29-17-15-28(16-18-29)14-13-21-9-5-4-6-10-21/h4-12,19H,13-18,20H2,1-3H3/b25-19-
InChIKeyBVXDCUXZVAHGTE-PLRJNAJWSA-N
MW403.57 g/mol
LogP3.73
Rot. Bonds6

About (3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 34943216) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is (3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID34943216
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name(3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C\C(=O)CN2CCN(CCc3ccccc3)CC2)C(C)(C)c2ccccc21
InChIInChI=1S/C26H33N3O/c1-26(2)23-11-7-8-12-24(23)27(3)25(26)19-22(30)20-29-17-15-28(16-18-29)14-13-21-9-5-4-6-10-21/h4-12,19H,13-18,20H2,1-3H3/b25-19-
InChIKeyBVXDCUXZVAHGTE-PLRJNAJWSA-N
XLogP3.73
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-1-cyclopropyl-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2330527
1-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 2816386
2-(4-Benzylpiperazin-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4839240
1-(2-Methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 9799123
1-(4-fluorophenyl)-4-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)butan-1-one
CID 10618918
3-Ethyl-1-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]indol-2-one
CID 24854108
2-[4-(4-Fluoro-benzyl)-piperazin-1-yl]-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 44335924
2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-((R)-2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 44336061
1-(2-Methyl-2,3-dihydro-1H-indol-1-yl)-2-(piperidin-1-yl)ethan-1-onato
CID 43095
(2E,5E)-2,5-bis(2-((E)-1,3,3-trimethylindolin-2-ylidene)ethylidene)cyclopentan-1-one
CID 44669316
Cyclopentanone, 2,5-bis[2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-
CID 53422916
Cyclopentanone, 2,5-bis((1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene)-
CID 56843490

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 34943216) is (3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C\C(=O)CN2CCN(CCc3ccccc3)CC2)C(C)(C)c2ccccc21.
What is the InChIKey of (3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is BVXDCUXZVAHGTE-PLRJNAJWSA-N. The full InChI is InChI=1S/C26H33N3O/c1-26(2)23-11-7-8-12-24(23)27(3)25(26)19-22(30)20-29-17-15-28(16-18-29)14-13-21-9-5-4-6-10-21/h4-12,19H,13-18,20H2,1-3H3/b25-19-.
What are the key properties of (3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 403.57 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 34943216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).