2,3-dihydroindol-1-yl-[3-[[4-[(3Z)-4-ethoxyhexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]phenyl]methanone

C28H33N3O2 — CID 143281099

IUPAC2,3-dihydroindol-1-yl-[3-[[4-[(3Z)-4-ethoxyhexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]phenyl]methanone
SMILESC=C/C(OCC)=C(\C=C)N1CCN(Cc2cccc(C(=O)N3CCc4ccccc43)c2)CC1
InChIInChI=1S/C28H33N3O2/c1-4-25(27(5-2)33-6-3)30-18-16-29(17-19-30)21-22-10-9-12-24(20-22)28(32)31-15-14-23-11-7-8-13-26(23)31/h4-5,7-13,20H,1-2,6,14-19,21H2,3H3/b27-25-
InChIKeyFFAAQFZKBJEASZ-RFBIWTDZSA-N
MW443.59 g/mol
LogP4.63
Rot. Bonds8

About 2,3-dihydroindol-1-yl-[3-[[4-[(3Z)-4-ethoxyhexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]phenyl]methanone

2,3-dihydroindol-1-yl-[3-[[4-[(3Z)-4-ethoxyhexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]phenyl]methanone (PubChem CID 143281099) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2,3-dihydroindol-1-yl-[3-[[4-[(3Z)-4-ethoxyhexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]phenyl]methanone.

Molecular Properties

Compound Name2,3-dihydroindol-1-yl-[3-[[4-[(3Z)-4-ethoxyhexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]phenyl]methanone
PubChem CID143281099
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name2,3-dihydroindol-1-yl-[3-[[4-[(3Z)-4-ethoxyhexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]phenyl]methanone
SMILESC=C/C(OCC)=C(\C=C)N1CCN(Cc2cccc(C(=O)N3CCc4ccccc43)c2)CC1
InChIInChI=1S/C28H33N3O2/c1-4-25(27(5-2)33-6-3)30-18-16-29(17-19-30)21-22-10-9-12-24(20-22)28(32)31-15-14-23-11-7-8-13-26(23)31/h4-5,7-13,20H,1-2,6,14-19,21H2,3H3/b27-25-
InChIKeyFFAAQFZKBJEASZ-RFBIWTDZSA-N
XLogP4.63
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966
[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 24964516
(5-fluoro-2,3-dihydroindol-1-yl)-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone
CID 58692272
[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 46054196
3-(2,3-dihydroindole-1-carbonyl)benzoic acid
CID 43452867
2,3-dihydroindol-1-yl-(3-phenylmethoxyphenyl)methanone
CID 8778658
2,6-dimethoxy-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzamide
CID 91207748
2,3-dihydroindol-1-yl-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 38106377
N,N-diethyl-1-[3-(pyrrolidin-1-ylmethyl)benzoyl]-2,3-dihydroindole-5-sulfonamide
CID 60560523
1-(2,3-dihydroindol-1-yl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]ethanone
CID 52686521
3-(2,3-dihydroindole-1-carbonyl)benzaldehyde
CID 90104032
3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]methanone
CID 43920503

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroindol-1-yl-[3-[[4-[(3Z)-4-ethoxyhexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]phenyl]methanone?
The IUPAC name of 2,3-dihydroindol-1-yl-[3-[[4-[(3Z)-4-ethoxyhexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]phenyl]methanone (CID 143281099) is 2,3-dihydroindol-1-yl-[3-[[4-[(3Z)-4-ethoxyhexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]phenyl]methanone.
What is the SMILES notation for 2,3-dihydroindol-1-yl-[3-[[4-[(3Z)-4-ethoxyhexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]phenyl]methanone?
The canonical SMILES for 2,3-dihydroindol-1-yl-[3-[[4-[(3Z)-4-ethoxyhexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]phenyl]methanone is C=C/C(OCC)=C(\C=C)N1CCN(Cc2cccc(C(=O)N3CCc4ccccc43)c2)CC1.
What is the InChIKey of 2,3-dihydroindol-1-yl-[3-[[4-[(3Z)-4-ethoxyhexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]phenyl]methanone?
The InChIKey is FFAAQFZKBJEASZ-RFBIWTDZSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-4-25(27(5-2)33-6-3)30-18-16-29(17-19-30)21-22-10-9-12-24(20-22)28(32)31-15-14-23-11-7-8-13-26(23)31/h4-5,7-13,20H,1-2,6,14-19,21H2,3H3/b27-25-.
What are the key properties of 2,3-dihydroindol-1-yl-[3-[[4-[(3Z)-4-ethoxyhexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]phenyl]methanone?
2,3-dihydroindol-1-yl-[3-[[4-[(3Z)-4-ethoxyhexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]phenyl]methanone has a molecular weight of 443.59 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroindol-1-yl-[3-[[4-[(3Z)-4-ethoxyhexa-1,3,5-trien-3-yl]piperazin-1-yl]methyl]phenyl]methanone is sourced from PubChem (CID 143281099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).