(4-benzylpiperazin-1-yl)-[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone

C30H29F2N3O2 — CID 42667216

IUPAC(4-benzylpiperazin-1-yl)-[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone
SMILESC=CCOc1cccc2c1cc(C(=O)N1CCN(Cc3ccccc3)CC1)n2Cc1c(F)cccc1F
InChIInChI=1S/C30H29F2N3O2/c1-2-18-37-29-13-7-12-27-23(29)19-28(35(27)21-24-25(31)10-6-11-26(24)32)30(36)34-16-14-33(15-17-34)20-22-8-4-3-5-9-22/h2-13,19H,1,14-18,20-21H2
InChIKeyTUBMSPZGAHRUHT-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.49
Rot. Bonds8

About (4-benzylpiperazin-1-yl)-[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone

(4-benzylpiperazin-1-yl)-[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone (PubChem CID 42667216) has the molecular formula C30H29F2N3O2 and a molecular weight of 501.58 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone
PubChem CID42667216
Molecular FormulaC30H29F2N3O2
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name(4-benzylpiperazin-1-yl)-[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone
SMILESC=CCOc1cccc2c1cc(C(=O)N1CCN(Cc3ccccc3)CC1)n2Cc1c(F)cccc1F
InChIInChI=1S/C30H29F2N3O2/c1-2-18-37-29-13-7-12-27-23(29)19-28(35(27)21-24-25(31)10-6-11-26(24)32)30(36)34-16-14-33(15-17-34)20-22-8-4-3-5-9-22/h2-13,19H,1,14-18,20-21H2
InChIKeyTUBMSPZGAHRUHT-UHFFFAOYSA-N
XLogP5.49
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone
CID 42667209
[1-[(2,5-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42667233
[1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone
CID 42667129
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone
CID 42667050
[1-benzyl-4-[(2R)-butan-2-yl]oxyindol-2-yl]-(4-benzylpiperazin-1-yl)methanone
CID 93123879
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(Z)-but-2-enyl]-4-prop-2-enoxyindol-2-yl]methanone
CID 42667161
3-[1-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 83279314
1-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 42807293
[1-benzyl-4-[(2S)-butan-2-yl]oxyindol-2-yl]-pyrrolidin-1-ylmethanone
CID 93077137
(1-benzyl-4-butan-2-yloxyindol-2-yl)-pyrrolidin-1-ylmethanone
CID 42666991
1-[(2,4-difluorophenyl)methyl]-4-prop-2-enoxy-N-propylindole-2-carboxamide
CID 42805833
furan-2-yl-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone
CID 3861557

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone (CID 42667216) is (4-benzylpiperazin-1-yl)-[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone is C=CCOc1cccc2c1cc(C(=O)N1CCN(Cc3ccccc3)CC1)n2Cc1c(F)cccc1F.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone?
The InChIKey is TUBMSPZGAHRUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O2/c1-2-18-37-29-13-7-12-27-23(29)19-28(35(27)21-24-25(31)10-6-11-26(24)32)30(36)34-16-14-33(15-17-34)20-22-8-4-3-5-9-22/h2-13,19H,1,14-18,20-21H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone?
(4-benzylpiperazin-1-yl)-[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone has a molecular weight of 501.58 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone is sourced from PubChem (CID 42667216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).